[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(3,4-dinitrooxybutanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(5,6-dinitrooxyhexanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(2,3-dinitrooxypropanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(4-nitrooxybutanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(6-nitrooxyhexanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[3-(nitrooxymethyl)benzoyl]amino]acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-(nitrooxymethyl)benzoyl]amino]acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(3-nitrooxypropanoylamino)acetate

C226H281F8N19O97 — CID 157181370

IUPAC[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(3,4-dinitrooxybutanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(5,6-dinitrooxyhexanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(2,3-dinitrooxypropanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(4-nitrooxybutanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(6-nitrooxyhexanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[3-(nitrooxymethyl)benzoyl]amino]acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-(nitrooxymethyl)benzoyl]amino]acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(3-nitrooxypropanoylamino)acetate
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)CNC(=O)C(CO[N+](=O)[O-])O[N+](=O)[O-])[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)CNC(=O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)CNC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-])[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)CNC(=O)CCCCCO[N+](=O)[O-])[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)CNC(=O)CCCO[N+](=O)[O-])[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)CNC(=O)CCO[N+](=O)[O-])[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)CNC(=O)c4ccc(CO[N+](=O)[O-])cc4)[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)CNC(=O)c4cccc(CO[N+](=O)[O-])c4)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/2C31H35FN2O11.C29H38FN3O14.C29H39FN2O11.C27H34FN3O14.C27H35FN2O11.C26H32FN3O14.C26H33FN2O11/c1-28-10-9-20(35)11-19(28)7-8-21-22-12-23(36)31(41,29(22,2)13-24(37)30(21,28)32)25(38)16-44-26(39)14-33-27(40)18-5-3-17(4-6-18)15-45-34(42)43;1-28-9-8-20(35)11-19(28)6-7-21-22-12-23(36)31(41,29(22,2)13-24(37)30(21,28)32)25(38)16-44-26(39)14-33-27(40)18-5-3-4-17(10-18)15-45-34(42)43;1-26-9-8-17(34)10-16(26)6-7-19-20-11-21(35)29(40,27(20,2)12-22(36)28(19,26)30)23(37)15-45-25(39)13-31-24(38)5-3-4-18(47-33(43)44)14-46-32(41)42;1-26-10-9-18(33)12-17(26)7-8-19-20-13-21(34)29(39,27(20,2)14-22(35)28(19,26)30)23(36)16-42-25(38)15-31-24(37)6-4-3-5-11-43-32(40)41;1-24-6-5-15(32)7-14(24)3-4-17-18-9-19(33)27(38,25(18,2)10-20(34)26(17,24)28)21(35)13-43-23(37)11-29-22(36)8-16(45-31(41)42)12-44-30(39)40;1-24-8-7-16(31)10-15(24)5-6-17-18-11-19(32)27(37,25(18,2)12-20(33)26(17,24)28)21(34)14-40-23(36)13-29-22(35)4-3-9-41-30(38)39;1-23-6-5-14(31)7-13(23)3-4-15-16-8-18(32)26(37,24(16,2)9-19(33)25(15,23)27)20(34)12-42-21(35)10-28-22(36)17(44-30(40)41)11-43-29(38)39;1-23-7-5-15(30)9-14(23)3-4-16-17-10-18(31)26(36,24(17,2)11-19(32)25(16,23)27)20(33)13-39-22(35)12-28-21(34)6-8-40-29(37)38/h3-6,9-11,21-24,36-37,41H,7-8,12-16H2,1-2H3,(H,33,40);3-5,8-11,21-24,36-37,41H,6-7,12-16H2,1-2H3,(H,33,40);8-10,18-22,35-36,40H,3-7,11-15H2,1-2H3,(H,31,38);9-10,12,19-22,34-35,39H,3-8,11,13-16H2,1-2H3,(H,31,37);5-7,16-20,33-34,38H,3-4,8-13H2,1-2H3,(H,29,36);7-8,10,17-20,32-33,37H,3-6,9,11-14H2,1-2H3,(H,29,35);5-7,15-19,32-33,37H,3-4,8-12H2,1-2H3,(H,28,36);5,7,9,16-19,31-32,36H,3-4,6,8,10-13H2,1-2H3,(H,28,34)/t2*21-,22-,23+,24-,28-,29-,30-,31-;18?,19-,20-,21+,22-,26-,27-,28-,29-;19-,20-,21+,22-,26-,27-,28-,29-;16?,17-,18-,19+,20-,24-,25-,26-,27-;17-,18-,19+,20-,24-,25-,26-,27-;15-,16-,17?,18+,19-,23-,24-,25-,26-;16-,17-,18+,19-,23-,24-,25-,26-/m00000000/s1
InChIKeyAOPLBLSOOBKLJR-UQOPSHIYSA-N
MW4967.75 g/mol
LogP2.62
Rot. Bonds86

About [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(3,4-dinitrooxybutanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(5,6-dinitrooxyhexanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(2,3-dinitrooxypropanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(4-nitrooxybutanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(6-nitrooxyhexanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[3-(nitrooxymethyl)benzoyl]amino]acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-(nitrooxymethyl)benzoyl]amino]acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(3-nitrooxypropanoylamino)acetate

[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(3,4-dinitrooxybutanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(5,6-dinitrooxyhexanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(2,3-dinitrooxypropanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(4-nitrooxybutanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(6-nitrooxyhexanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[3-(nitrooxymethyl)benzoyl]amino]acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-(nitrooxymethyl)benzoyl]amino]acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(3-nitrooxypropanoylamino)acetate (PubChem CID 157181370) has the molecular formula C226H281F8N19O97 and a molecular weight of 4967.75 g/mol. Its IUPAC name is [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(3,4-dinitrooxybutanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(5,6-dinitrooxyhexanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(2,3-dinitrooxypropanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(4-nitrooxybutanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(6-nitrooxyhexanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[3-(nitrooxymethyl)benzoyl]amino]acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-(nitrooxymethyl)benzoyl]amino]acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(3-nitrooxypropanoylamino)acetate.

Molecular Properties

Compound Name[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(3,4-dinitrooxybutanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(5,6-dinitrooxyhexanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(2,3-dinitrooxypropanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(4-nitrooxybutanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(6-nitrooxyhexanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[3-(nitrooxymethyl)benzoyl]amino]acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-(nitrooxymethyl)benzoyl]amino]acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(3-nitrooxypropanoylamino)acetate
PubChem CID157181370
Molecular FormulaC226H281F8N19O97
Molecular Weight4967.75 g/mol
Exact Mass4964.75
IUPAC Name[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(3,4-dinitrooxybutanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(5,6-dinitrooxyhexanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(2,3-dinitrooxypropanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(4-nitrooxybutanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(6-nitrooxyhexanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[3-(nitrooxymethyl)benzoyl]amino]acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-(nitrooxymethyl)benzoyl]amino]acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(3-nitrooxypropanoylamino)acetate
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)CNC(=O)C(CO[N+](=O)[O-])O[N+](=O)[O-])[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)CNC(=O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)CNC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-])[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)CNC(=O)CCCCCO[N+](=O)[O-])[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)CNC(=O)CCCO[N+](=O)[O-])[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)CNC(=O)CCO[N+](=O)[O-])[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)CNC(=O)c4ccc(CO[N+](=O)[O-])cc4)[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)CNC(=O)c4cccc(CO[N+](=O)[O-])c4)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/2C31H35FN2O11.C29H38FN3O14.C29H39FN2O11.C27H34FN3O14.C27H35FN2O11.C26H32FN3O14.C26H33FN2O11/c1-28-10-9-20(35)11-19(28)7-8-21-22-12-23(36)31(41,29(22,2)13-24(37)30(21,28)32)25(38)16-44-26(39)14-33-27(40)18-5-3-17(4-6-18)15-45-34(42)43;1-28-9-8-20(35)11-19(28)6-7-21-22-12-23(36)31(41,29(22,2)13-24(37)30(21,28)32)25(38)16-44-26(39)14-33-27(40)18-5-3-4-17(10-18)15-45-34(42)43;1-26-9-8-17(34)10-16(26)6-7-19-20-11-21(35)29(40,27(20,2)12-22(36)28(19,26)30)23(37)15-45-25(39)13-31-24(38)5-3-4-18(47-33(43)44)14-46-32(41)42;1-26-10-9-18(33)12-17(26)7-8-19-20-13-21(34)29(39,27(20,2)14-22(35)28(19,26)30)23(36)16-42-25(38)15-31-24(37)6-4-3-5-11-43-32(40)41;1-24-6-5-15(32)7-14(24)3-4-17-18-9-19(33)27(38,25(18,2)10-20(34)26(17,24)28)21(35)13-43-23(37)11-29-22(36)8-16(45-31(41)42)12-44-30(39)40;1-24-8-7-16(31)10-15(24)5-6-17-18-11-19(32)27(37,25(18,2)12-20(33)26(17,24)28)21(34)14-40-23(36)13-29-22(35)4-3-9-41-30(38)39;1-23-6-5-14(31)7-13(23)3-4-15-16-8-18(32)26(37,24(16,2)9-19(33)25(15,23)27)20(34)12-42-21(35)10-28-22(36)17(44-30(40)41)11-43-29(38)39;1-23-7-5-15(30)9-14(23)3-4-16-17-10-18(31)26(36,24(17,2)11-19(32)25(16,23)27)20(33)13-39-22(35)12-28-21(34)6-8-40-29(37)38/h3-6,9-11,21-24,36-37,41H,7-8,12-16H2,1-2H3,(H,33,40);3-5,8-11,21-24,36-37,41H,6-7,12-16H2,1-2H3,(H,33,40);8-10,18-22,35-36,40H,3-7,11-15H2,1-2H3,(H,31,38);9-10,12,19-22,34-35,39H,3-8,11,13-16H2,1-2H3,(H,31,37);5-7,16-20,33-34,38H,3-4,8-13H2,1-2H3,(H,29,36);7-8,10,17-20,32-33,37H,3-6,9,11-14H2,1-2H3,(H,29,35);5-7,15-19,32-33,37H,3-4,8-12H2,1-2H3,(H,28,36);5,7,9,16-19,31-32,36H,3-4,6,8,10-13H2,1-2H3,(H,28,34)/t2*21-,22-,23+,24-,28-,29-,30-,31-;18?,19-,20-,21+,22-,26-,27-,28-,29-;19-,20-,21+,22-,26-,27-,28-,29-;16?,17-,18-,19+,20-,24-,25-,26-,27-;17-,18-,19+,20-,24-,25-,26-,27-;15-,16-,17?,18+,19-,23-,24-,25-,26-;16-,17-,18+,19-,23-,24-,25-,26-/m00000000/s1
InChIKeyAOPLBLSOOBKLJR-UQOPSHIYSA-N
XLogP2.62
TPSA1777.91 Ų
H-Bond Donors32
H-Bond Acceptors97
Rotatable Bonds86
Heavy Atoms350
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004967.75
LogP ≤ 52.62
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 1097

Analyze [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(3,4-dinitrooxybutanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(5,6-dinitrooxyhexanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(2,3-dinitrooxypropanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(4-nitrooxybutanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(6-nitrooxyhexanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[3-(nitrooxymethyl)benzoyl]amino]acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-(nitrooxymethyl)benzoyl]amino]acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(3-nitrooxypropanoylamino)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(3,4-dinitrooxybutanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(5,6-dinitrooxyhexanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(2,3-dinitrooxypropanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(4-nitrooxybutanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(6-nitrooxyhexanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[3-(nitrooxymethyl)benzoyl]amino]acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-(nitrooxymethyl)benzoyl]amino]acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(3-nitrooxypropanoylamino)acetate?
The IUPAC name of [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(3,4-dinitrooxybutanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(5,6-dinitrooxyhexanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(2,3-dinitrooxypropanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(4-nitrooxybutanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(6-nitrooxyhexanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[3-(nitrooxymethyl)benzoyl]amino]acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-(nitrooxymethyl)benzoyl]amino]acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(3-nitrooxypropanoylamino)acetate (CID 157181370) is [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(3,4-dinitrooxybutanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(5,6-dinitrooxyhexanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(2,3-dinitrooxypropanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(4-nitrooxybutanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(6-nitrooxyhexanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[3-(nitrooxymethyl)benzoyl]amino]acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-(nitrooxymethyl)benzoyl]amino]acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(3-nitrooxypropanoylamino)acetate.
What is the SMILES notation for [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(3,4-dinitrooxybutanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(5,6-dinitrooxyhexanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(2,3-dinitrooxypropanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(4-nitrooxybutanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(6-nitrooxyhexanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[3-(nitrooxymethyl)benzoyl]amino]acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-(nitrooxymethyl)benzoyl]amino]acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(3-nitrooxypropanoylamino)acetate?
The canonical SMILES for [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(3,4-dinitrooxybutanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(5,6-dinitrooxyhexanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(2,3-dinitrooxypropanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(4-nitrooxybutanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(6-nitrooxyhexanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[3-(nitrooxymethyl)benzoyl]amino]acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-(nitrooxymethyl)benzoyl]amino]acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(3-nitrooxypropanoylamino)acetate is C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)CNC(=O)C(CO[N+](=O)[O-])O[N+](=O)[O-])[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)CNC(=O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)CNC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-])[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)CNC(=O)CCCCCO[N+](=O)[O-])[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)CNC(=O)CCCO[N+](=O)[O-])[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)CNC(=O)CCO[N+](=O)[O-])[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)CNC(=O)c4ccc(CO[N+](=O)[O-])cc4)[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)CNC(=O)c4cccc(CO[N+](=O)[O-])c4)[C@@]3(C)C[C@H](O)[C@@]12F.
What is the InChIKey of [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(3,4-dinitrooxybutanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(5,6-dinitrooxyhexanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(2,3-dinitrooxypropanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(4-nitrooxybutanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(6-nitrooxyhexanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[3-(nitrooxymethyl)benzoyl]amino]acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-(nitrooxymethyl)benzoyl]amino]acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(3-nitrooxypropanoylamino)acetate?
The InChIKey is AOPLBLSOOBKLJR-UQOPSHIYSA-N. The full InChI is InChI=1S/2C31H35FN2O11.C29H38FN3O14.C29H39FN2O11.C27H34FN3O14.C27H35FN2O11.C26H32FN3O14.C26H33FN2O11/c1-28-10-9-20(35)11-19(28)7-8-21-22-12-23(36)31(41,29(22,2)13-24(37)30(21,28)32)25(38)16-44-26(39)14-33-27(40)18-5-3-17(4-6-18)15-45-34(42)43;1-28-9-8-20(35)11-19(28)6-7-21-22-12-23(36)31(41,29(22,2)13-24(37)30(21,28)32)25(38)16-44-26(39)14-33-27(40)18-5-3-4-17(10-18)15-45-34(42)43;1-26-9-8-17(34)10-16(26)6-7-19-20-11-21(35)29(40,27(20,2)12-22(36)28(19,26)30)23(37)15-45-25(39)13-31-24(38)5-3-4-18(47-33(43)44)14-46-32(41)42;1-26-10-9-18(33)12-17(26)7-8-19-20-13-21(34)29(39,27(20,2)14-22(35)28(19,26)30)23(36)16-42-25(38)15-31-24(37)6-4-3-5-11-43-32(40)41;1-24-6-5-15(32)7-14(24)3-4-17-18-9-19(33)27(38,25(18,2)10-20(34)26(17,24)28)21(35)13-43-23(37)11-29-22(36)8-16(45-31(41)42)12-44-30(39)40;1-24-8-7-16(31)10-15(24)5-6-17-18-11-19(32)27(37,25(18,2)12-20(33)26(17,24)28)21(34)14-40-23(36)13-29-22(35)4-3-9-41-30(38)39;1-23-6-5-14(31)7-13(23)3-4-15-16-8-18(32)26(37,24(16,2)9-19(33)25(15,23)27)20(34)12-42-21(35)10-28-22(36)17(44-30(40)41)11-43-29(38)39;1-23-7-5-15(30)9-14(23)3-4-16-17-10-18(31)26(36,24(17,2)11-19(32)25(16,23)27)20(33)13-39-22(35)12-28-21(34)6-8-40-29(37)38/h3-6,9-11,21-24,36-37,41H,7-8,12-16H2,1-2H3,(H,33,40);3-5,8-11,21-24,36-37,41H,6-7,12-16H2,1-2H3,(H,33,40);8-10,18-22,35-36,40H,3-7,11-15H2,1-2H3,(H,31,38);9-10,12,19-22,34-35,39H,3-8,11,13-16H2,1-2H3,(H,31,37);5-7,16-20,33-34,38H,3-4,8-13H2,1-2H3,(H,29,36);7-8,10,17-20,32-33,37H,3-6,9,11-14H2,1-2H3,(H,29,35);5-7,15-19,32-33,37H,3-4,8-12H2,1-2H3,(H,28,36);5,7,9,16-19,31-32,36H,3-4,6,8,10-13H2,1-2H3,(H,28,34)/t2*21-,22-,23+,24-,28-,29-,30-,31-;18?,19-,20-,21+,22-,26-,27-,28-,29-;19-,20-,21+,22-,26-,27-,28-,29-;16?,17-,18-,19+,20-,24-,25-,26-,27-;17-,18-,19+,20-,24-,25-,26-,27-;15-,16-,17?,18+,19-,23-,24-,25-,26-;16-,17-,18+,19-,23-,24-,25-,26-/m00000000/s1.
What are the key properties of [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(3,4-dinitrooxybutanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(5,6-dinitrooxyhexanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(2,3-dinitrooxypropanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(4-nitrooxybutanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(6-nitrooxyhexanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[3-(nitrooxymethyl)benzoyl]amino]acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-(nitrooxymethyl)benzoyl]amino]acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(3-nitrooxypropanoylamino)acetate?
[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(3,4-dinitrooxybutanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(5,6-dinitrooxyhexanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(2,3-dinitrooxypropanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(4-nitrooxybutanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(6-nitrooxyhexanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[3-(nitrooxymethyl)benzoyl]amino]acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-(nitrooxymethyl)benzoyl]amino]acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(3-nitrooxypropanoylamino)acetate has a molecular weight of 4967.75 g/mol, XLogP of 2.62, 86 rotatable bonds, 32 hydrogen bond donors, and 97 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(3,4-dinitrooxybutanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(5,6-dinitrooxyhexanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(2,3-dinitrooxypropanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(4-nitrooxybutanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(6-nitrooxyhexanoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[3-(nitrooxymethyl)benzoyl]amino]acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-(nitrooxymethyl)benzoyl]amino]acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(3-nitrooxypropanoylamino)acetate is sourced from PubChem (CID 157181370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).