[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-[2-[3-(4-nitrooxybutanoylamino)propanoyloxy]acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;4-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid;4-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoyloxy)-4-oxobutanoic acid;[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 5,6-dinitrooxyhexanoate;4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-acetamidobutanedioate;4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate;[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-[2-(2-nitrooxyethoxy)ethoxy]acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate

C237H312Cl7N21O115 — CID 162047702

IUPAC[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-[2-[3-(4-nitrooxybutanoylamino)propanoyloxy]acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;4-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid;4-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoyloxy)-4-oxobutanoic acid;[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 5,6-dinitrooxyhexanoate;4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-acetamidobutanedioate;4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate;[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-[2-(2-nitrooxyethoxy)ethoxy]acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)[C@@]1(OC(=O)CCCO[N+](=O)[O-])[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C)C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-].C[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)COC(=O)CC(N)C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-].C[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)COC(=O)CC(NC(=O)CCCCCO[N+](=O)[O-])C(=O)O.C[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)COC(=O)CC(OC(=O)CCCCCO[N+](=O)[O-])C(=O)O.C[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)COC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-].C[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)COC(=O)CCNC(=O)CCCO[N+](=O)[O-].C[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)COC(=O)COCCOCCO[N+](=O)[O-]
InChIInChI=1S/C36H48ClN3O16.C36H47ClN2O17.C35H45ClN4O19.C33H43ClN4O18.C33H44ClN3O14.C32H42ClN3O16.C32H43ClN2O15/c1-21-16-25-24-11-10-22-17-23(41)12-13-33(22,2)35(24,37)27(42)19-34(25,3)36(21,56-30(45)9-7-15-55-40(51)52)28(43)20-53-31(46)18-26(32(47)48)38-29(44)8-5-4-6-14-54-39(49)50;1-21-16-25-24-11-10-22-17-23(40)12-13-33(22,2)35(24,37)27(41)19-34(25,3)36(21,56-30(44)9-7-15-54-39(50)51)28(42)20-52-31(45)18-26(32(46)47)55-29(43)8-5-4-6-14-53-38(48)49;1-19-12-25-24-8-7-21-13-22(42)9-10-32(21,3)34(24,36)27(43)15-33(25,4)35(19,58-29(45)6-5-11-56-38(48)49)28(44)18-54-30(46)14-26(37-20(2)41)31(47)55-16-23(59-40(52)53)17-57-39(50)51;1-18-11-23-22-7-6-19-12-20(39)8-9-30(19,2)32(22,34)25(40)14-31(23,3)33(18,55-27(42)5-4-10-53-36(45)46)26(41)17-51-28(43)13-24(35)29(44)52-15-21(56-38(49)50)16-54-37(47)48;1-20-16-24-23-9-8-21-17-22(38)10-12-30(21,2)32(23,34)25(39)18-31(24,3)33(20,51-29(43)7-5-15-50-37(46)47)26(40)19-48-28(42)11-13-35-27(41)6-4-14-49-36(44)45;1-19-14-24-23-10-9-20-15-21(37)11-12-29(20,2)31(23,33)25(38)16-30(24,3)32(19,51-28(41)8-5-13-49-34(42)43)26(39)18-48-27(40)7-4-6-22(52-36(46)47)17-50-35(44)45;1-20-15-24-23-7-6-21-16-22(36)8-9-29(21,2)31(23,33)25(37)17-30(24,3)32(20,50-27(39)5-4-10-48-34(41)42)26(38)18-47-28(40)19-46-12-11-45-13-14-49-35(43)44/h12-13,17,21,24-27,42H,4-11,14-16,18-20H2,1-3H3,(H,38,44)(H,47,48);12-13,17,21,24-27,41H,4-11,14-16,18-20H2,1-3H3,(H,46,47);9-10,13,19,23-27,43H,5-8,11-12,14-18H2,1-4H3,(H,37,41);8-9,12,18,21-25,40H,4-7,10-11,13-17,35H2,1-3H3;10,12,17,20,23-25,39H,4-9,11,13-16,18-19H2,1-3H3,(H,35,41);11-12,15,19,22-25,38H,4-10,13-14,16-18H2,1-3H3;8-9,16,20,23-25,37H,4-7,10-15,17-19H2,1-3H3/t2*21-,24?,25?,26?,27-,33-,34-,35-,36-;19-,23?,24?,25?,26?,27-,32-,33-,34-,35-;18-,21?,22?,23?,24?,25-,30-,31-,32-,33-;20-,23?,24?,25-,30-,31-,32-,33-;19-,22?,23?,24?,25-,29-,30-,31-,32-;20-,23?,24?,25-,29-,30-,31-,32-/m0000000/s1
InChIKeyYYCRWOOCBMANIZ-IDSOWZFJSA-N
MW5543.31 g/mol
LogP17.63
Rot. Bonds132

About [(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-[2-[3-(4-nitrooxybutanoylamino)propanoyloxy]acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;4-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid;4-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoyloxy)-4-oxobutanoic acid;[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 5,6-dinitrooxyhexanoate;4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-acetamidobutanedioate;4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate;[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-[2-(2-nitrooxyethoxy)ethoxy]acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate

[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-[2-[3-(4-nitrooxybutanoylamino)propanoyloxy]acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;4-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid;4-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoyloxy)-4-oxobutanoic acid;[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 5,6-dinitrooxyhexanoate;4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-acetamidobutanedioate;4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate;[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-[2-(2-nitrooxyethoxy)ethoxy]acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate (PubChem CID 162047702) has the molecular formula C237H312Cl7N21O115 and a molecular weight of 5543.31 g/mol. Its IUPAC name is [(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-[2-[3-(4-nitrooxybutanoylamino)propanoyloxy]acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;4-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid;4-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoyloxy)-4-oxobutanoic acid;[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 5,6-dinitrooxyhexanoate;4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-acetamidobutanedioate;4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate;[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-[2-(2-nitrooxyethoxy)ethoxy]acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate.

Molecular Properties

Compound Name[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-[2-[3-(4-nitrooxybutanoylamino)propanoyloxy]acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;4-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid;4-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoyloxy)-4-oxobutanoic acid;[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 5,6-dinitrooxyhexanoate;4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-acetamidobutanedioate;4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate;[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-[2-(2-nitrooxyethoxy)ethoxy]acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
PubChem CID162047702
Molecular FormulaC237H312Cl7N21O115
Molecular Weight5543.31 g/mol
Exact Mass5536.70
IUPAC Name[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-[2-[3-(4-nitrooxybutanoylamino)propanoyloxy]acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;4-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid;4-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoyloxy)-4-oxobutanoic acid;[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 5,6-dinitrooxyhexanoate;4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-acetamidobutanedioate;4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate;[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-[2-(2-nitrooxyethoxy)ethoxy]acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)[C@@]1(OC(=O)CCCO[N+](=O)[O-])[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C)C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-].C[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)COC(=O)CC(N)C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-].C[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)COC(=O)CC(NC(=O)CCCCCO[N+](=O)[O-])C(=O)O.C[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)COC(=O)CC(OC(=O)CCCCCO[N+](=O)[O-])C(=O)O.C[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)COC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-].C[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)COC(=O)CCNC(=O)CCCO[N+](=O)[O-].C[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)COC(=O)COCCOCCO[N+](=O)[O-]
InChIInChI=1S/C36H48ClN3O16.C36H47ClN2O17.C35H45ClN4O19.C33H43ClN4O18.C33H44ClN3O14.C32H42ClN3O16.C32H43ClN2O15/c1-21-16-25-24-11-10-22-17-23(41)12-13-33(22,2)35(24,37)27(42)19-34(25,3)36(21,56-30(45)9-7-15-55-40(51)52)28(43)20-53-31(46)18-26(32(47)48)38-29(44)8-5-4-6-14-54-39(49)50;1-21-16-25-24-11-10-22-17-23(40)12-13-33(22,2)35(24,37)27(41)19-34(25,3)36(21,56-30(44)9-7-15-54-39(50)51)28(42)20-52-31(45)18-26(32(46)47)55-29(43)8-5-4-6-14-53-38(48)49;1-19-12-25-24-8-7-21-13-22(42)9-10-32(21,3)34(24,36)27(43)15-33(25,4)35(19,58-29(45)6-5-11-56-38(48)49)28(44)18-54-30(46)14-26(37-20(2)41)31(47)55-16-23(59-40(52)53)17-57-39(50)51;1-18-11-23-22-7-6-19-12-20(39)8-9-30(19,2)32(22,34)25(40)14-31(23,3)33(18,55-27(42)5-4-10-53-36(45)46)26(41)17-51-28(43)13-24(35)29(44)52-15-21(56-38(49)50)16-54-37(47)48;1-20-16-24-23-9-8-21-17-22(38)10-12-30(21,2)32(23,34)25(39)18-31(24,3)33(20,51-29(43)7-5-15-50-37(46)47)26(40)19-48-28(42)11-13-35-27(41)6-4-14-49-36(44)45;1-19-14-24-23-10-9-20-15-21(37)11-12-29(20,2)31(23,33)25(38)16-30(24,3)32(19,51-28(41)8-5-13-49-34(42)43)26(39)18-48-27(40)7-4-6-22(52-36(46)47)17-50-35(44)45;1-20-15-24-23-7-6-21-16-22(36)8-9-29(21,2)31(23,33)25(37)17-30(24,3)32(20,50-27(39)5-4-10-48-34(41)42)26(38)18-47-28(40)19-46-12-11-45-13-14-49-35(43)44/h12-13,17,21,24-27,42H,4-11,14-16,18-20H2,1-3H3,(H,38,44)(H,47,48);12-13,17,21,24-27,41H,4-11,14-16,18-20H2,1-3H3,(H,46,47);9-10,13,19,23-27,43H,5-8,11-12,14-18H2,1-4H3,(H,37,41);8-9,12,18,21-25,40H,4-7,10-11,13-17,35H2,1-3H3;10,12,17,20,23-25,39H,4-9,11,13-16,18-19H2,1-3H3,(H,35,41);11-12,15,19,22-25,38H,4-10,13-14,16-18H2,1-3H3;8-9,16,20,23-25,37H,4-7,10-15,17-19H2,1-3H3/t2*21-,24?,25?,26?,27-,33-,34-,35-,36-;19-,23?,24?,25?,26?,27-,32-,33-,34-,35-;18-,21?,22?,23?,24?,25-,30-,31-,32-,33-;20-,23?,24?,25-,30-,31-,32-,33-;19-,22?,23?,24?,25-,29-,30-,31-,32-;20-,23?,24?,25-,29-,30-,31-,32-/m0000000/s1
InChIKeyYYCRWOOCBMANIZ-IDSOWZFJSA-N
XLogP17.63
TPSA1924.36 Ų
H-Bond Donors13
H-Bond Acceptors114
Rotatable Bonds132
Heavy Atoms380
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005543.31
LogP ≤ 517.63
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 10114

Analyze [(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-[2-[3-(4-nitrooxybutanoylamino)propanoyloxy]acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;4-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid;4-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoyloxy)-4-oxobutanoic acid;[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 5,6-dinitrooxyhexanoate;4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-acetamidobutanedioate;4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate;[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-[2-(2-nitrooxyethoxy)ethoxy]acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate with MolForge

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Related Compounds

4-[2-[(8S,9R,10S,11S,13S,14S,16S)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid;4-O-[2-[(8S,9R,10S,11S,13S,14S,16S)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate;4-O-[2-[(8S,9R,10S,11S,13S,14S,16S)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(4-nitrooxybutyl) 2-aminobutanedioate;4-O-[2-[(8S,9R,10S,11S,13S,14S,16S)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(4-nitrooxybutyl) 2-(6-nitrooxyhexanoylamino)butanedioate;[2-[(8S,9R,10S,11S,13S,14S,16S)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate;4-nitrooxybutyl 2-amino-3-[2-[(8S,9R,10S,11S,13S,14S,16S)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxypropanoate
CID 162125520
4-O-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(4-nitrooxybutyl) 2-acetamidobutanedioate
CID 59190026
[2-[(8S,9R,10S,11S,13S,14S,16S,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate
CID 173478209
[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-[2-(2-nitrooxyethoxy)ethoxy]acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
CID 44632893
1-O-(2,3-dinitrooxypropyl) 4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-aminobutanedioate
CID 25152951
4-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid
CID 123214607
4-O-[2-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate
CID 44634444
4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(4-nitrooxybutyl) 2-(acetyloxyamino)butanedioate
CID 25260142
[2-[(8S,9R,10S,11S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate
CID 91173886
[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
CID 44633243
[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-(6-nitrooxyhexanoylamino)acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 25152730
[(8S,9R,10S,13S,14S,17R)-17-(2-butanoyloxyacetyl)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 70348881

Frequently Asked Questions

What is the IUPAC name of [(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-[2-[3-(4-nitrooxybutanoylamino)propanoyloxy]acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;4-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid;4-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoyloxy)-4-oxobutanoic acid;[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 5,6-dinitrooxyhexanoate;4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-acetamidobutanedioate;4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate;[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-[2-(2-nitrooxyethoxy)ethoxy]acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?
The IUPAC name of [(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-[2-[3-(4-nitrooxybutanoylamino)propanoyloxy]acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;4-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid;4-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoyloxy)-4-oxobutanoic acid;[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 5,6-dinitrooxyhexanoate;4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-acetamidobutanedioate;4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate;[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-[2-(2-nitrooxyethoxy)ethoxy]acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate (CID 162047702) is [(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-[2-[3-(4-nitrooxybutanoylamino)propanoyloxy]acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;4-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid;4-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoyloxy)-4-oxobutanoic acid;[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 5,6-dinitrooxyhexanoate;4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-acetamidobutanedioate;4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate;[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-[2-(2-nitrooxyethoxy)ethoxy]acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate.
What is the SMILES notation for [(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-[2-[3-(4-nitrooxybutanoylamino)propanoyloxy]acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;4-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid;4-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoyloxy)-4-oxobutanoic acid;[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 5,6-dinitrooxyhexanoate;4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-acetamidobutanedioate;4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate;[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-[2-(2-nitrooxyethoxy)ethoxy]acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?
The canonical SMILES for [(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-[2-[3-(4-nitrooxybutanoylamino)propanoyloxy]acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;4-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid;4-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoyloxy)-4-oxobutanoic acid;[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 5,6-dinitrooxyhexanoate;4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-acetamidobutanedioate;4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate;[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-[2-(2-nitrooxyethoxy)ethoxy]acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate is CC(=O)NC(CC(=O)OCC(=O)[C@@]1(OC(=O)CCCO[N+](=O)[O-])[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C)C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-].C[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)COC(=O)CC(N)C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-].C[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)COC(=O)CC(NC(=O)CCCCCO[N+](=O)[O-])C(=O)O.C[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)COC(=O)CC(OC(=O)CCCCCO[N+](=O)[O-])C(=O)O.C[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)COC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-].C[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)COC(=O)CCNC(=O)CCCO[N+](=O)[O-].C[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)COC(=O)COCCOCCO[N+](=O)[O-].
What is the InChIKey of [(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-[2-[3-(4-nitrooxybutanoylamino)propanoyloxy]acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;4-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid;4-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoyloxy)-4-oxobutanoic acid;[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 5,6-dinitrooxyhexanoate;4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-acetamidobutanedioate;4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate;[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-[2-(2-nitrooxyethoxy)ethoxy]acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?
The InChIKey is YYCRWOOCBMANIZ-IDSOWZFJSA-N. The full InChI is InChI=1S/C36H48ClN3O16.C36H47ClN2O17.C35H45ClN4O19.C33H43ClN4O18.C33H44ClN3O14.C32H42ClN3O16.C32H43ClN2O15/c1-21-16-25-24-11-10-22-17-23(41)12-13-33(22,2)35(24,37)27(42)19-34(25,3)36(21,56-30(45)9-7-15-55-40(51)52)28(43)20-53-31(46)18-26(32(47)48)38-29(44)8-5-4-6-14-54-39(49)50;1-21-16-25-24-11-10-22-17-23(40)12-13-33(22,2)35(24,37)27(41)19-34(25,3)36(21,56-30(44)9-7-15-54-39(50)51)28(42)20-52-31(45)18-26(32(46)47)55-29(43)8-5-4-6-14-53-38(48)49;1-19-12-25-24-8-7-21-13-22(42)9-10-32(21,3)34(24,36)27(43)15-33(25,4)35(19,58-29(45)6-5-11-56-38(48)49)28(44)18-54-30(46)14-26(37-20(2)41)31(47)55-16-23(59-40(52)53)17-57-39(50)51;1-18-11-23-22-7-6-19-12-20(39)8-9-30(19,2)32(22,34)25(40)14-31(23,3)33(18,55-27(42)5-4-10-53-36(45)46)26(41)17-51-28(43)13-24(35)29(44)52-15-21(56-38(49)50)16-54-37(47)48;1-20-16-24-23-9-8-21-17-22(38)10-12-30(21,2)32(23,34)25(39)18-31(24,3)33(20,51-29(43)7-5-15-50-37(46)47)26(40)19-48-28(42)11-13-35-27(41)6-4-14-49-36(44)45;1-19-14-24-23-10-9-20-15-21(37)11-12-29(20,2)31(23,33)25(38)16-30(24,3)32(19,51-28(41)8-5-13-49-34(42)43)26(39)18-48-27(40)7-4-6-22(52-36(46)47)17-50-35(44)45;1-20-15-24-23-7-6-21-16-22(36)8-9-29(21,2)31(23,33)25(37)17-30(24,3)32(20,50-27(39)5-4-10-48-34(41)42)26(38)18-47-28(40)19-46-12-11-45-13-14-49-35(43)44/h12-13,17,21,24-27,42H,4-11,14-16,18-20H2,1-3H3,(H,38,44)(H,47,48);12-13,17,21,24-27,41H,4-11,14-16,18-20H2,1-3H3,(H,46,47);9-10,13,19,23-27,43H,5-8,11-12,14-18H2,1-4H3,(H,37,41);8-9,12,18,21-25,40H,4-7,10-11,13-17,35H2,1-3H3;10,12,17,20,23-25,39H,4-9,11,13-16,18-19H2,1-3H3,(H,35,41);11-12,15,19,22-25,38H,4-10,13-14,16-18H2,1-3H3;8-9,16,20,23-25,37H,4-7,10-15,17-19H2,1-3H3/t2*21-,24?,25?,26?,27-,33-,34-,35-,36-;19-,23?,24?,25?,26?,27-,32-,33-,34-,35-;18-,21?,22?,23?,24?,25-,30-,31-,32-,33-;20-,23?,24?,25-,30-,31-,32-,33-;19-,22?,23?,24?,25-,29-,30-,31-,32-;20-,23?,24?,25-,29-,30-,31-,32-/m0000000/s1.
What are the key properties of [(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-[2-[3-(4-nitrooxybutanoylamino)propanoyloxy]acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;4-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid;4-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoyloxy)-4-oxobutanoic acid;[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 5,6-dinitrooxyhexanoate;4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-acetamidobutanedioate;4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate;[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-[2-(2-nitrooxyethoxy)ethoxy]acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?
[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-[2-[3-(4-nitrooxybutanoylamino)propanoyloxy]acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;4-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid;4-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoyloxy)-4-oxobutanoic acid;[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 5,6-dinitrooxyhexanoate;4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-acetamidobutanedioate;4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate;[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-[2-(2-nitrooxyethoxy)ethoxy]acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate has a molecular weight of 5543.31 g/mol, XLogP of 17.63, 132 rotatable bonds, 13 hydrogen bond donors, and 114 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-[2-[3-(4-nitrooxybutanoylamino)propanoyloxy]acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;4-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid;4-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoyloxy)-4-oxobutanoic acid;[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 5,6-dinitrooxyhexanoate;4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-acetamidobutanedioate;4-O-[2-[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate;[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-[2-(2-nitrooxyethoxy)ethoxy]acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate is sourced from PubChem (CID 162047702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).