[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-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;[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] 4-nitrooxybutanoate;5,6-dinitrooxyhexyl 4-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-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]carbonyloxy-3-methoxybenzoate;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(4-nitrooxybutanoyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(6-nitrooxyhexanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 6-nitrooxyhexanoate;4-nitrooxybutyl 3-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-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]carbonyloxy-4,5-dihydroxybenzoate

C229H294F9N13O95 — CID 160960359

IUPAC[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-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;[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] 4-nitrooxybutanoate;5,6-dinitrooxyhexyl 4-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-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]carbonyloxy-3-methoxybenzoate;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(4-nitrooxybutanoyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(6-nitrooxyhexanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 6-nitrooxyhexanoate;4-nitrooxybutyl 3-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-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]carbonyloxy-4,5-dihydroxybenzoate
SMILESCOc1cc(C(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])ccc1OC(=O)OCC(=O)[C@@]1(OC(=O)CCCO[N+](=O)[O-])[C@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCCCO[N+](=O)[O-])C(=O)CO.C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCCCO[N+](=O)[O-])C(=O)COC(=O)CCCCCO[N+](=O)[O-].C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCCCO[N+](=O)[O-])C(=O)COC(=O)CCCO[N+](=O)[O-].C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)COC(=O)Oc1cc(C(=O)OCCCCO[N+](=O)[O-])cc(O)c1O.C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)CO.C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)COC(=O)CCCO[N+](=O)[O-]
InChIInChI=1S/C41H50FN3O20.C38H45FN2O18.C34H47FN2O13.C32H43FN2O13.C30H38F2N2O13.C28H38FNO9.C26H33F2NO9/c1-24-18-30-29-12-11-26-20-27(46)14-15-38(26,2)40(29,42)33(47)21-39(30,3)41(24,64-35(49)9-7-17-61-43(52)53)34(48)23-60-37(51)63-31-13-10-25(19-32(31)58-4)36(50)59-16-6-5-8-28(65-45(56)57)22-62-44(54)55;1-21-15-26-25-9-8-23-18-24(42)10-11-35(23,2)37(25,39)29(44)19-36(26,3)38(21,59-31(46)7-6-14-57-41(52)53)30(45)20-55-34(49)58-28-17-22(16-27(43)32(28)47)33(48)54-12-4-5-13-56-40(50)51;1-22-18-26-25-13-12-23-19-24(38)14-15-31(23,2)33(25,35)27(39)20-32(26,3)34(22,50-30(42)11-7-5-9-17-49-37(45)46)28(40)21-47-29(41)10-6-4-8-16-48-36(43)44;1-20-16-24-23-11-10-21-17-22(36)12-13-29(21,2)31(23,33)25(37)18-30(24,3)32(20,48-28(40)8-5-4-6-14-46-34(41)42)26(38)19-45-27(39)9-7-15-47-35(43)44;1-17-12-19-20-14-22(31)21-13-18(35)8-9-27(21,2)29(20,32)23(36)15-28(19,3)30(17,47-26(39)7-5-11-46-34(42)43)24(37)16-44-25(38)6-4-10-45-33(40)41;1-17-13-21-20-9-8-18-14-19(32)10-11-25(18,2)27(20,29)22(33)15-26(21,3)28(17,23(34)16-31)39-24(35)7-5-4-6-12-38-30(36)37;1-14-9-16-17-11-19(27)18-10-15(31)6-7-23(18,2)25(17,28)20(32)12-24(16,3)26(14,21(33)13-30)38-22(34)5-4-8-37-29(35)36/h10,13-15,19-20,24,28-30,33,47H,5-9,11-12,16-18,21-23H2,1-4H3;10-11,16-18,21,25-26,29,43-44,47H,4-9,12-15,19-20H2,1-3H3;14-15,19,22,25-27,39H,4-13,16-18,20-21H2,1-3H3;12-13,17,20,23-25,37H,4-11,14-16,18-19H2,1-3H3;8-9,13,17,19-20,22-23,36H,4-7,10-12,14-16H2,1-3H3;10-11,14,17,20-22,31,33H,4-9,12-13,15-16H2,1-3H3;6-7,10,14,16-17,19-20,30,32H,4-5,8-9,11-13H2,1-3H3/t24-,28?,29?,30?,33+,38+,39+,40+,41+;21-,25?,26?,29+,35+,36+,37+,38+;22-,25?,26?,27+,31+,32+,33+,34+;20-,23?,24?,25+,29+,30+,31+,32+;17-,19?,20?,22+,23+,27+,28+,29+,30+;17-,20?,21?,22+,25+,26+,27+,28+;14-,16?,17?,19+,20+,23+,24+,25+,26+/m1111111/s1
InChIKeySWXXKYBGCORWAW-GCUNYCQTSA-N
MW4919.85 g/mol
LogP25.80
Rot. Bonds105

About [(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-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;[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] 4-nitrooxybutanoate;5,6-dinitrooxyhexyl 4-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-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]carbonyloxy-3-methoxybenzoate;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(4-nitrooxybutanoyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(6-nitrooxyhexanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 6-nitrooxyhexanoate;4-nitrooxybutyl 3-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-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]carbonyloxy-4,5-dihydroxybenzoate

[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-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;[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] 4-nitrooxybutanoate;5,6-dinitrooxyhexyl 4-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-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]carbonyloxy-3-methoxybenzoate;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(4-nitrooxybutanoyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(6-nitrooxyhexanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 6-nitrooxyhexanoate;4-nitrooxybutyl 3-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-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]carbonyloxy-4,5-dihydroxybenzoate (PubChem CID 160960359) has the molecular formula C229H294F9N13O95 and a molecular weight of 4919.85 g/mol. Its IUPAC name is [(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-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;[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] 4-nitrooxybutanoate;5,6-dinitrooxyhexyl 4-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-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]carbonyloxy-3-methoxybenzoate;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(4-nitrooxybutanoyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(6-nitrooxyhexanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 6-nitrooxyhexanoate;4-nitrooxybutyl 3-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-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]carbonyloxy-4,5-dihydroxybenzoate.

Molecular Properties

Compound Name[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-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;[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] 4-nitrooxybutanoate;5,6-dinitrooxyhexyl 4-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-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]carbonyloxy-3-methoxybenzoate;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(4-nitrooxybutanoyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(6-nitrooxyhexanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 6-nitrooxyhexanoate;4-nitrooxybutyl 3-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-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]carbonyloxy-4,5-dihydroxybenzoate
PubChem CID160960359
Molecular FormulaC229H294F9N13O95
Molecular Weight4919.85 g/mol
Exact Mass4916.84
IUPAC Name[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-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;[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] 4-nitrooxybutanoate;5,6-dinitrooxyhexyl 4-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-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]carbonyloxy-3-methoxybenzoate;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(4-nitrooxybutanoyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(6-nitrooxyhexanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 6-nitrooxyhexanoate;4-nitrooxybutyl 3-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-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]carbonyloxy-4,5-dihydroxybenzoate
SMILESCOc1cc(C(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])ccc1OC(=O)OCC(=O)[C@@]1(OC(=O)CCCO[N+](=O)[O-])[C@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCCCO[N+](=O)[O-])C(=O)CO.C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCCCO[N+](=O)[O-])C(=O)COC(=O)CCCCCO[N+](=O)[O-].C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCCCO[N+](=O)[O-])C(=O)COC(=O)CCCO[N+](=O)[O-].C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)COC(=O)Oc1cc(C(=O)OCCCCO[N+](=O)[O-])cc(O)c1O.C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)CO.C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)COC(=O)CCCO[N+](=O)[O-]
InChIInChI=1S/C41H50FN3O20.C38H45FN2O18.C34H47FN2O13.C32H43FN2O13.C30H38F2N2O13.C28H38FNO9.C26H33F2NO9/c1-24-18-30-29-12-11-26-20-27(46)14-15-38(26,2)40(29,42)33(47)21-39(30,3)41(24,64-35(49)9-7-17-61-43(52)53)34(48)23-60-37(51)63-31-13-10-25(19-32(31)58-4)36(50)59-16-6-5-8-28(65-45(56)57)22-62-44(54)55;1-21-15-26-25-9-8-23-18-24(42)10-11-35(23,2)37(25,39)29(44)19-36(26,3)38(21,59-31(46)7-6-14-57-41(52)53)30(45)20-55-34(49)58-28-17-22(16-27(43)32(28)47)33(48)54-12-4-5-13-56-40(50)51;1-22-18-26-25-13-12-23-19-24(38)14-15-31(23,2)33(25,35)27(39)20-32(26,3)34(22,50-30(42)11-7-5-9-17-49-37(45)46)28(40)21-47-29(41)10-6-4-8-16-48-36(43)44;1-20-16-24-23-11-10-21-17-22(36)12-13-29(21,2)31(23,33)25(37)18-30(24,3)32(20,48-28(40)8-5-4-6-14-46-34(41)42)26(38)19-45-27(39)9-7-15-47-35(43)44;1-17-12-19-20-14-22(31)21-13-18(35)8-9-27(21,2)29(20,32)23(36)15-28(19,3)30(17,47-26(39)7-5-11-46-34(42)43)24(37)16-44-25(38)6-4-10-45-33(40)41;1-17-13-21-20-9-8-18-14-19(32)10-11-25(18,2)27(20,29)22(33)15-26(21,3)28(17,23(34)16-31)39-24(35)7-5-4-6-12-38-30(36)37;1-14-9-16-17-11-19(27)18-10-15(31)6-7-23(18,2)25(17,28)20(32)12-24(16,3)26(14,21(33)13-30)38-22(34)5-4-8-37-29(35)36/h10,13-15,19-20,24,28-30,33,47H,5-9,11-12,16-18,21-23H2,1-4H3;10-11,16-18,21,25-26,29,43-44,47H,4-9,12-15,19-20H2,1-3H3;14-15,19,22,25-27,39H,4-13,16-18,20-21H2,1-3H3;12-13,17,20,23-25,37H,4-11,14-16,18-19H2,1-3H3;8-9,13,17,19-20,22-23,36H,4-7,10-12,14-16H2,1-3H3;10-11,14,17,20-22,31,33H,4-9,12-13,15-16H2,1-3H3;6-7,10,14,16-17,19-20,30,32H,4-5,8-9,11-13H2,1-3H3/t24-,28?,29?,30?,33+,38+,39+,40+,41+;21-,25?,26?,29+,35+,36+,37+,38+;22-,25?,26?,27+,31+,32+,33+,34+;20-,23?,24?,25+,29+,30+,31+,32+;17-,19?,20?,22+,23+,27+,28+,29+,30+;17-,20?,21?,22+,25+,26+,27+,28+;14-,16?,17?,19+,20+,23+,24+,25+,26+/m1111111/s1
InChIKeySWXXKYBGCORWAW-GCUNYCQTSA-N
XLogP25.80
TPSA1538.21 Ų
H-Bond Donors11
H-Bond Acceptors95
Rotatable Bonds105
Heavy Atoms346
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004919.85
LogP ≤ 525.80
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1095

Analyze [(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-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;[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] 4-nitrooxybutanoate;5,6-dinitrooxyhexyl 4-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-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]carbonyloxy-3-methoxybenzoate;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(4-nitrooxybutanoyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(6-nitrooxyhexanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 6-nitrooxyhexanoate;4-nitrooxybutyl 3-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-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]carbonyloxy-4,5-dihydroxybenzoate with MolForge

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Related Compounds

5,6-dinitrooxyhexyl 4-[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate
CID 44632642
[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutanoyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-(6-nitrooxyhexanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 6-nitrooxyhexanoate;[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-17-[2-[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenoxy]carbonyloxyacetyl]-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;4-nitrooxybutyl 3-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-4,5-dihydroxybenzoate
CID 159205402
6-nitrooxyhexyl 4-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate
CID 44633354
[(9R,10S,11S,13S,16R,17S)-17-[2-[4-[(2S)-2-acetamido-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-9-fluoro-11,16-dihydroxy-10,13-dimethyl-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-[2-methyl-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenoxy]carbonyloxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutanoate;[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;4-nitrooxybutyl 4-[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate
CID 123360942
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-nitrooxybutyl 4-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate
CID 59801806
[(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
[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
CID 44633020
4-nitrooxybutyl 4-[2-[(6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate
CID 143936625
[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-(6-nitrooxyhexanoylamino)acetyl]oxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 25152730
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

Frequently Asked Questions

What is the IUPAC name of [(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-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;[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] 4-nitrooxybutanoate;5,6-dinitrooxyhexyl 4-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-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]carbonyloxy-3-methoxybenzoate;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(4-nitrooxybutanoyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(6-nitrooxyhexanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 6-nitrooxyhexanoate;4-nitrooxybutyl 3-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-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]carbonyloxy-4,5-dihydroxybenzoate?
The IUPAC name of [(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-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;[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] 4-nitrooxybutanoate;5,6-dinitrooxyhexyl 4-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-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]carbonyloxy-3-methoxybenzoate;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(4-nitrooxybutanoyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(6-nitrooxyhexanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 6-nitrooxyhexanoate;4-nitrooxybutyl 3-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-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]carbonyloxy-4,5-dihydroxybenzoate (CID 160960359) is [(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-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;[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] 4-nitrooxybutanoate;5,6-dinitrooxyhexyl 4-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-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]carbonyloxy-3-methoxybenzoate;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(4-nitrooxybutanoyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(6-nitrooxyhexanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 6-nitrooxyhexanoate;4-nitrooxybutyl 3-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-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]carbonyloxy-4,5-dihydroxybenzoate.
What is the SMILES notation for [(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-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;[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] 4-nitrooxybutanoate;5,6-dinitrooxyhexyl 4-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-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]carbonyloxy-3-methoxybenzoate;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(4-nitrooxybutanoyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(6-nitrooxyhexanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 6-nitrooxyhexanoate;4-nitrooxybutyl 3-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-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]carbonyloxy-4,5-dihydroxybenzoate?
The canonical SMILES for [(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-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;[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] 4-nitrooxybutanoate;5,6-dinitrooxyhexyl 4-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-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]carbonyloxy-3-methoxybenzoate;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(4-nitrooxybutanoyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(6-nitrooxyhexanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 6-nitrooxyhexanoate;4-nitrooxybutyl 3-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-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]carbonyloxy-4,5-dihydroxybenzoate is COc1cc(C(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])ccc1OC(=O)OCC(=O)[C@@]1(OC(=O)CCCO[N+](=O)[O-])[C@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCCCO[N+](=O)[O-])C(=O)CO.C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCCCO[N+](=O)[O-])C(=O)COC(=O)CCCCCO[N+](=O)[O-].C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCCCO[N+](=O)[O-])C(=O)COC(=O)CCCO[N+](=O)[O-].C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)COC(=O)Oc1cc(C(=O)OCCCCO[N+](=O)[O-])cc(O)c1O.C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)CO.C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCO[N+](=O)[O-])C(=O)COC(=O)CCCO[N+](=O)[O-].
What is the InChIKey of [(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-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;[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] 4-nitrooxybutanoate;5,6-dinitrooxyhexyl 4-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-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]carbonyloxy-3-methoxybenzoate;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(4-nitrooxybutanoyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(6-nitrooxyhexanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 6-nitrooxyhexanoate;4-nitrooxybutyl 3-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-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]carbonyloxy-4,5-dihydroxybenzoate?
The InChIKey is SWXXKYBGCORWAW-GCUNYCQTSA-N. The full InChI is InChI=1S/C41H50FN3O20.C38H45FN2O18.C34H47FN2O13.C32H43FN2O13.C30H38F2N2O13.C28H38FNO9.C26H33F2NO9/c1-24-18-30-29-12-11-26-20-27(46)14-15-38(26,2)40(29,42)33(47)21-39(30,3)41(24,64-35(49)9-7-17-61-43(52)53)34(48)23-60-37(51)63-31-13-10-25(19-32(31)58-4)36(50)59-16-6-5-8-28(65-45(56)57)22-62-44(54)55;1-21-15-26-25-9-8-23-18-24(42)10-11-35(23,2)37(25,39)29(44)19-36(26,3)38(21,59-31(46)7-6-14-57-41(52)53)30(45)20-55-34(49)58-28-17-22(16-27(43)32(28)47)33(48)54-12-4-5-13-56-40(50)51;1-22-18-26-25-13-12-23-19-24(38)14-15-31(23,2)33(25,35)27(39)20-32(26,3)34(22,50-30(42)11-7-5-9-17-49-37(45)46)28(40)21-47-29(41)10-6-4-8-16-48-36(43)44;1-20-16-24-23-11-10-21-17-22(36)12-13-29(21,2)31(23,33)25(37)18-30(24,3)32(20,48-28(40)8-5-4-6-14-46-34(41)42)26(38)19-45-27(39)9-7-15-47-35(43)44;1-17-12-19-20-14-22(31)21-13-18(35)8-9-27(21,2)29(20,32)23(36)15-28(19,3)30(17,47-26(39)7-5-11-46-34(42)43)24(37)16-44-25(38)6-4-10-45-33(40)41;1-17-13-21-20-9-8-18-14-19(32)10-11-25(18,2)27(20,29)22(33)15-26(21,3)28(17,23(34)16-31)39-24(35)7-5-4-6-12-38-30(36)37;1-14-9-16-17-11-19(27)18-10-15(31)6-7-23(18,2)25(17,28)20(32)12-24(16,3)26(14,21(33)13-30)38-22(34)5-4-8-37-29(35)36/h10,13-15,19-20,24,28-30,33,47H,5-9,11-12,16-18,21-23H2,1-4H3;10-11,16-18,21,25-26,29,43-44,47H,4-9,12-15,19-20H2,1-3H3;14-15,19,22,25-27,39H,4-13,16-18,20-21H2,1-3H3;12-13,17,20,23-25,37H,4-11,14-16,18-19H2,1-3H3;8-9,13,17,19-20,22-23,36H,4-7,10-12,14-16H2,1-3H3;10-11,14,17,20-22,31,33H,4-9,12-13,15-16H2,1-3H3;6-7,10,14,16-17,19-20,30,32H,4-5,8-9,11-13H2,1-3H3/t24-,28?,29?,30?,33+,38+,39+,40+,41+;21-,25?,26?,29+,35+,36+,37+,38+;22-,25?,26?,27+,31+,32+,33+,34+;20-,23?,24?,25+,29+,30+,31+,32+;17-,19?,20?,22+,23+,27+,28+,29+,30+;17-,20?,21?,22+,25+,26+,27+,28+;14-,16?,17?,19+,20+,23+,24+,25+,26+/m1111111/s1.
What are the key properties of [(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-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;[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] 4-nitrooxybutanoate;5,6-dinitrooxyhexyl 4-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-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]carbonyloxy-3-methoxybenzoate;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(4-nitrooxybutanoyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(6-nitrooxyhexanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 6-nitrooxyhexanoate;4-nitrooxybutyl 3-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-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]carbonyloxy-4,5-dihydroxybenzoate?
[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-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;[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] 4-nitrooxybutanoate;5,6-dinitrooxyhexyl 4-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-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]carbonyloxy-3-methoxybenzoate;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(4-nitrooxybutanoyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(6-nitrooxyhexanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 6-nitrooxyhexanoate;4-nitrooxybutyl 3-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-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]carbonyloxy-4,5-dihydroxybenzoate has a molecular weight of 4919.85 g/mol, XLogP of 25.80, 105 rotatable bonds, 11 hydrogen bond donors, and 95 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-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;[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] 4-nitrooxybutanoate;5,6-dinitrooxyhexyl 4-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-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]carbonyloxy-3-methoxybenzoate;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(4-nitrooxybutanoyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(6-nitrooxyhexanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 6-nitrooxyhexanoate;4-nitrooxybutyl 3-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-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]carbonyloxy-4,5-dihydroxybenzoate is sourced from PubChem (CID 160960359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).