[(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

C176H217ClF4N10O76 — CID 123360942

About [(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

[(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 (PubChem CID 123360942) has the molecular formula C176H217ClF4N10O76 and a molecular weight of 3800.11 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 123360942
• Molecular Formula: C176H217ClF4N10O76
• Molecular Weight: 3800.11 g/mol
• Exact Mass: 3797.30
• IUPAC Name: [(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
• SMILES: CC(=O)N[C@@H](Cc1ccc(OC(=O)OCC(=O)[C@@]2(OC(=O)CCCO[N+](=O)[O-])[C@H](O)CC3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)cc1)C(=O)OCCCCO[N+](=O)[O-].COc1cc(C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)OCC(=O)[C@@]1(OC(=O)CCCO[N+](=O)[O-])[C@H](O)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.C[C@]12C=CC(=O)C=C1CCC1C3C[C@@H](O)[C@](OC(=O)CCCO[N+](=O)[O-])(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1CCC1C3C[C@@H](O)[C@](OC(=O)CCCO[N+](=O)[O-])(C(=O)COC(=O)CCCO[N+](=O)[O-])[C@@]3(C)C[C@H](O)[C@@]12F.Cc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)OCC(=O)[C@@]1(OC(=O)CCCCCO[N+](=O)[O-])[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C43H53ClN2O16.C41H50FN3O18.C38H45FN2O18.C29H37FN2O14.C25H32FNO10/c1-27-22-29(12-16-37(50)57-19-8-9-21-60-46(55)56)11-15-34(27)61-39(52)58-26-36(49)43(62-38(51)10-6-5-7-20-59-45(53)54)28(2)23-33-32-14-13-30-24-31(47)17-18-40(30,3)42(32,44)35(48)25-41(33,43)4;1-24(46)43-31(36(52)58-16-4-5-17-60-44(54)55)19-25-8-11-28(12-9-25)62-37(53)59-23-34(50)41(63-35(51)7-6-18-61-45(56)57)32(48)21-30-29-13-10-26-20-27(47)14-15-38(26,2)40(29,42)33(49)22-39(30,41)3;1-35-13-12-24(42)18-23(35)9-10-25-26-19-29(43)38(36(26,2)20-30(44)37(25,35)39,59-32(46)7-6-16-57-41(51)52)31(45)21-55-34(48)58-27-11-8-22(17-28(27)53-3)33(47)54-14-4-5-15-56-40(49)50;1-26-10-9-18(33)13-17(26)7-8-19-20-14-21(34)29(27(20,2)15-22(35)28(19,26)30,46-25(38)6-4-12-45-32(41)42)23(36)16-43-24(37)5-3-11-44-31(39)40;1-22-8-7-15(29)10-14(22)5-6-16-17-11-18(30)25(20(32)13-28,23(17,2)12-19(31)24(16,22)26)37-21(33)4-3-9-36-27(34)35/h11-12,15-18,22,24,28,32-33,35,48H,5-10,13-14,19-21,23,25-26H2,1-4H3;8-9,11-12,14-15,20,29-33,48-49H,4-7,10,13,16-19,21-23H2,1-3H3,(H,43,46);8,11-13,17-18,25-26,29-30,43-44H,4-7,9-10,14-16,19-21H2,1-3H3;9-10,13,19-22,34-35H,3-8,11-12,14-16H2,1-2H3;7-8,10,16-19,28,30-31H,3-6,9,11-13H2,1-2H3/b16-12+;;;;/t28-,32?,33?,35-,40-,41-,42-,43-;29?,30?,31-,32+,33-,38-,39-,40-,41-;25?,26?,29-,30+,35+,36+,37+,38+;19?,20?,21-,22+,26+,27+,28+,29+;16?,17?,18-,19+,22+,23+,24+,25+/m00111/s1
• InChIKey: YDPOIWQWWJZUHH-IIMUVRQVSA-N
• XLogP: 15.92
• TPSA: 1225.95 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 76
• Rotatable Bonds: 80
• Heavy Atoms: 267
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3800.11
LogP ≤ 5	15.92
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	76

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CC(=O)N[C@@H](Cc1ccc(OC(=O)OCC(=O)[C@@]2(OC(=O)CCCO[N+](=O)[O-])[C@H](O)CC3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)cc1)C(=O)OCCCCO[N+](=O)[O-].COc1cc(C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)OCC(=O)[C@@]1(OC(=O)CCCO[N+](=O)[O-])[C@H](O)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.C[C@]12C=CC(=O)C=C1CCC1C3C[C@@H](O)[C@](OC(=O)CCCO[N+](=O)[O-])(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1CCC1C3C[C@@H](O)[C@](OC(=O)CCCO[N+](=O)[O-])(C(=O)COC(=O)CCCO[N+](=O)[O-])[C@@]3(C)C[C@H](O)[C@@]12F.Cc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)OCC(=O)[C@@]1(OC(=O)CCCCCO[N+](=O)[O-])[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C.

What is the InChIKey of [(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?

The InChIKey is YDPOIWQWWJZUHH-IIMUVRQVSA-N. The full InChI is InChI=1S/C43H53ClN2O16.C41H50FN3O18.C38H45FN2O18.C29H37FN2O14.C25H32FNO10/c1-27-22-29(12-16-37(50)57-19-8-9-21-60-46(55)56)11-15-34(27)61-39(52)58-26-36(49)43(62-38(51)10-6-5-7-20-59-45(53)54)28(2)23-33-32-14-13-30-24-31(47)17-18-40(30,3)42(32,44)35(48)25-41(33,43)4;1-24(46)43-31(36(52)58-16-4-5-17-60-44(54)55)19-25-8-11-28(12-9-25)62-37(53)59-23-34(50)41(63-35(51)7-6-18-61-45(56)57)32(48)21-30-29-13-10-26-20-27(47)14-15-38(26,2)40(29,42)33(49)22-39(30,41)3;1-35-13-12-24(42)18-23(35)9-10-25-26-19-29(43)38(36(26,2)20-30(44)37(25,35)39,59-32(46)7-6-16-57-41(51)52)31(45)21-55-34(48)58-27-11-8-22(17-28(27)53-3)33(47)54-14-4-5-15-56-40(49)50;1-26-10-9-18(33)13-17(26)7-8-19-20-14-21(34)29(27(20,2)15-22(35)28(19,26)30,46-25(38)6-4-12-45-32(41)42)23(36)16-43-24(37)5-3-11-44-31(39)40;1-22-8-7-15(29)10-14(22)5-6-16-17-11-18(30)25(20(32)13-28,23(17,2)12-19(31)24(16,22)26)37-21(33)4-3-9-36-27(34)35/h11-12,15-18,22,24,28,32-33,35,48H,5-10,13-14,19-21,23,25-26H2,1-4H3;8-9,11-12,14-15,20,29-33,48-49H,4-7,10,13,16-19,21-23H2,1-3H3,(H,43,46);8,11-13,17-18,25-26,29-30,43-44H,4-7,9-10,14-16,19-21H2,1-3H3;9-10,13,19-22,34-35H,3-8,11-12,14-16H2,1-2H3;7-8,10,16-19,28,30-31H,3-6,9,11-13H2,1-2H3/b16-12+;;;;/t28-,32?,33?,35-,40-,41-,42-,43-;29?,30?,31-,32+,33-,38-,39-,40-,41-;25?,26?,29-,30+,35+,36+,37+,38+;19?,20?,21-,22+,26+,27+,28+,29+;16?,17?,18-,19+,22+,23+,24+,25+/m00111/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 3800.11 g/mol, XLogP of 15.92, 80 rotatable bonds, 11 hydrogen bond donors, and 76 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 123360942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).