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

C188H256Cl6N14O74 — CID 162125520

About 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

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 (PubChem CID 162125520) has the molecular formula C188H256Cl6N14O74 and a molecular weight of 4108.86 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162125520
• Molecular Formula: C188H256Cl6N14O74
• Molecular Weight: 4108.86 g/mol
• Exact Mass: 4103.48
• IUPAC Name: 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
• SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)C1(O)C(=O)COC(=O)CC(N)C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-].C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)C1(O)C(=O)COC(=O)CC(N)C(=O)OCCCCO[N+](=O)[O-].C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)C1(O)C(=O)COC(=O)CC(NC(=O)CCCCCO[N+](=O)[O-])C(=O)O.C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)C1(O)C(=O)COC(=O)CC(NC(=O)CCCCCO[N+](=O)[O-])C(=O)OCCCCO[N+](=O)[O-].C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)C1(O)C(=O)COC(=O)CCNC(=O)CCCCCO[N+](=O)[O-].C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)C1(O)C(=O)COC(=O)OCC(N)C(=O)OCCCCO[N+](=O)[O-]
• InChI: InChI=1S/C36H50ClN3O15.C32H43ClN2O12.C31H43ClN2O10.C30H41ClN2O12.C30H41ClN2O11.C29H38ClN3O14/c1-22-17-26-25-11-10-23-18-24(41)12-13-33(23,2)35(25,37)28(42)20-34(26,3)36(22,47)29(43)21-53-31(45)19-27(32(46)52-14-7-8-16-55-40(50)51)38-30(44)9-5-4-6-15-54-39(48)49;1-18-13-22-21-9-8-19-14-20(36)10-11-29(19,2)31(21,33)24(37)16-30(22,3)32(18,43)25(38)17-46-27(40)15-23(28(41)42)34-26(39)7-5-4-6-12-47-35(44)45;1-19-15-23-22-9-8-20-16-21(35)10-12-28(20,2)30(22,32)24(36)17-29(23,3)31(19,40)25(37)18-43-27(39)11-13-33-26(38)7-5-4-6-14-44-34(41)42;1-17-12-21-20-7-6-18-13-19(34)8-9-27(18,2)29(20,31)23(35)14-28(21,3)30(17,39)24(36)16-44-26(38)43-15-22(32)25(37)42-10-4-5-11-45-33(40)41;1-17-12-21-20-7-6-18-13-19(34)8-9-27(18,2)29(20,31)23(35)15-28(21,3)30(17,39)24(36)16-43-25(37)14-22(32)26(38)42-10-4-5-11-44-33(40)41;1-15-8-20-19-5-4-16-9-17(34)6-7-26(16,2)28(19,30)22(35)11-27(20,3)29(15,39)23(36)14-44-24(37)10-21(31)25(38)45-12-18(47-33(42)43)13-46-32(40)41/h12-13,18,22,25-28,42,47H,4-11,14-17,19-21H2,1-3H3,(H,38,44);10-11,14,18,21-24,37,43H,4-9,12-13,15-17H2,1-3H3,(H,34,39)(H,41,42);10,12,16,19,22-24,36,40H,4-9,11,13-15,17-18H2,1-3H3,(H,33,38);8-9,13,17,20-23,35,39H,4-7,10-12,14-16,32H2,1-3H3;8-9,13,17,20-23,35,39H,4-7,10-12,14-16,32H2,1-3H3;6-7,9,15,18-22,35,39H,4-5,8,10-14,31H2,1-3H3/t22-,25-,26-,27?,28-,33-,34-,35-,36?;18-,21-,22-,23?,24-,29-,30-,31-,32?;19-,22-,23-,24-,28-,29-,30-,31?;2*17-,20-,21-,22?,23-,27-,28-,29-,30?;15-,18?,19-,20-,21?,22-,26-,27-,28-,29?/m000000/s1
• InChIKey: ZHYUPZUEBMAZFH-SSEACSFRSA-N
• XLogP: 13.24
• TPSA: 1341.45 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 76
• Rotatable Bonds: 84
• Heavy Atoms: 282
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4108.86
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	76

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)C1(O)C(=O)COC(=O)CC(N)C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-].C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)C1(O)C(=O)COC(=O)CC(N)C(=O)OCCCCO[N+](=O)[O-].C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)C1(O)C(=O)COC(=O)CC(NC(=O)CCCCCO[N+](=O)[O-])C(=O)O.C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)C1(O)C(=O)COC(=O)CC(NC(=O)CCCCCO[N+](=O)[O-])C(=O)OCCCCO[N+](=O)[O-].C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)C1(O)C(=O)COC(=O)CCNC(=O)CCCCCO[N+](=O)[O-].C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)C1(O)C(=O)COC(=O)OCC(N)C(=O)OCCCCO[N+](=O)[O-].

What is the InChIKey of 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?

The InChIKey is ZHYUPZUEBMAZFH-SSEACSFRSA-N. The full InChI is InChI=1S/C36H50ClN3O15.C32H43ClN2O12.C31H43ClN2O10.C30H41ClN2O12.C30H41ClN2O11.C29H38ClN3O14/c1-22-17-26-25-11-10-23-18-24(41)12-13-33(23,2)35(25,37)28(42)20-34(26,3)36(22,47)29(43)21-53-31(45)19-27(32(46)52-14-7-8-16-55-40(50)51)38-30(44)9-5-4-6-15-54-39(48)49;1-18-13-22-21-9-8-19-14-20(36)10-11-29(19,2)31(21,33)24(37)16-30(22,3)32(18,43)25(38)17-46-27(40)15-23(28(41)42)34-26(39)7-5-4-6-12-47-35(44)45;1-19-15-23-22-9-8-20-16-21(35)10-12-28(20,2)30(22,32)24(36)17-29(23,3)31(19,40)25(37)18-43-27(39)11-13-33-26(38)7-5-4-6-14-44-34(41)42;1-17-12-21-20-7-6-18-13-19(34)8-9-27(18,2)29(20,31)23(35)14-28(21,3)30(17,39)24(36)16-44-26(38)43-15-22(32)25(37)42-10-4-5-11-45-33(40)41;1-17-12-21-20-7-6-18-13-19(34)8-9-27(18,2)29(20,31)23(35)15-28(21,3)30(17,39)24(36)16-43-25(37)14-22(32)26(38)42-10-4-5-11-44-33(40)41;1-15-8-20-19-5-4-16-9-17(34)6-7-26(16,2)28(19,30)22(35)11-27(20,3)29(15,39)23(36)14-44-24(37)10-21(31)25(38)45-12-18(47-33(42)43)13-46-32(40)41/h12-13,18,22,25-28,42,47H,4-11,14-17,19-21H2,1-3H3,(H,38,44);10-11,14,18,21-24,37,43H,4-9,12-13,15-17H2,1-3H3,(H,34,39)(H,41,42);10,12,16,19,22-24,36,40H,4-9,11,13-15,17-18H2,1-3H3,(H,33,38);8-9,13,17,20-23,35,39H,4-7,10-12,14-16,32H2,1-3H3;8-9,13,17,20-23,35,39H,4-7,10-12,14-16,32H2,1-3H3;6-7,9,15,18-22,35,39H,4-5,8,10-14,31H2,1-3H3/t22-,25-,26-,27?,28-,33-,34-,35-,36?;18-,21-,22-,23?,24-,29-,30-,31-,32?;19-,22-,23-,24-,28-,29-,30-,31?;2*17-,20-,21-,22?,23-,27-,28-,29-,30?;15-,18?,19-,20-,21?,22-,26-,27-,28-,29?/m000000/s1.

What are the key properties of 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?

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 has a molecular weight of 4108.86 g/mol, XLogP of 13.24, 84 rotatable bonds, 19 hydrogen bond donors, and 76 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 162125520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).