[4-[(E)-3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (E)-3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(2-nitrooxyethoxy)acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(nitrooxymethyl)phenyl]acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(nitrooxymethyl)phenyl]acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutanoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(nitrooxymethyl)benzoate;ethyl acetate

C233H295N7O84 — CID 161114001

IUPAC[4-[(E)-3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (E)-3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(2-nitrooxyethoxy)acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(nitrooxymethyl)phenyl]acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(nitrooxymethyl)phenyl]acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutanoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(nitrooxymethyl)benzoate;ethyl acetate
SMILESCCOC(=O)O[C@]1(C(=O)COC(=O)CCCO[N+](=O)[O-])CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.CCOC(=O)O[C@]1(C(=O)COC(=O)c2ccccc2CO[N+](=O)[O-])CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.COc1cc(/C=C/C(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)ccc1OC(=O)CCCO[N+](=O)[O-].COc1cc(/C=C/C(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)ccc1OC(=O)CO[N+](=O)[O-].C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)COCCO[N+](=O)[O-].C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)Cc1ccc(CO[N+](=O)[O-])cc1.C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)Cc1cccc(CO[N+](=O)[O-])c1
InChIInChI=1S/C35H41NO12.C33H37NO12.C32H37NO11.2C30H35NO9.C28H37NO11.C25H33NO10.5C4H8O2/c1-33-14-12-23(37)18-22(33)8-9-24-25-13-15-35(42,34(25,2)19-26(38)32(24)33)29(39)20-46-30(40)11-7-21-6-10-27(28(17-21)45-3)48-31(41)5-4-16-47-36(43)44;1-31-12-10-21(35)15-20(31)6-7-22-23-11-13-33(40,32(23,2)16-24(36)30(22)31)27(37)17-44-28(38)9-5-19-4-8-25(26(14-19)43-3)46-29(39)18-45-34(41)42;1-4-41-29(38)44-32(26(36)18-42-28(37)22-8-6-5-7-19(22)17-43-33(39)40)14-12-24-23-10-9-20-15-21(34)11-13-30(20,2)27(23)25(35)16-31(24,32)3;1-28-11-9-21(32)14-20(28)7-8-22-23-10-12-30(36,29(23,2)15-24(33)27(22)28)25(34)17-39-26(35)13-18-3-5-19(6-4-18)16-40-31(37)38;1-28-10-8-21(32)14-20(28)6-7-22-23-9-11-30(36,29(23,2)15-24(33)27(22)28)25(34)17-39-26(35)13-18-4-3-5-19(12-18)16-40-31(37)38;1-4-37-25(34)40-28(22(32)16-38-23(33)6-5-13-39-29(35)36)12-10-20-19-8-7-17-14-18(30)9-11-26(17,2)24(19)21(31)15-27(20,28)3;1-23-7-5-16(27)11-15(23)3-4-17-18-6-8-25(31,24(18,2)12-19(28)22(17)23)20(29)13-35-21(30)14-34-9-10-36-26(32)33;5*1-3-6-4(2)5/h6-7,10-12,14,17-18,24-26,32,38,42H,4-5,8-9,13,15-16,19-20H2,1-3H3;4-5,8-10,12,14-15,22-24,30,36,40H,6-7,11,13,16-18H2,1-3H3;5-8,11,13,15,23-25,27,35H,4,9-10,12,14,16-18H2,1-3H3;3-6,9,11,14,22-24,27,33,36H,7-8,10,12-13,15-17H2,1-2H3;3-5,8,10,12,14,22-24,27,33,36H,6-7,9,11,13,15-17H2,1-2H3;9,11,14,19-21,24,31H,4-8,10,12-13,15-16H2,1-3H3;5,7,11,17-19,22,28,31H,3-4,6,8-10,12-14H2,1-2H3;5*3H2,1-2H3/b11-7+;9-5+;;;;;;;;;;/t24-,25-,26-,32+,33-,34-,35-;22-,23-,24-,30+,31-,32-,33-;23-,24-,25-,27+,30-,31-,32-;2*22-,23-,24-,27+,28-,29-,30-;19-,20-,21-,24+,26-,27-,28-;17-,18-,19-,22+,23-,24-,25-;;;;;/m0000000...../s1
InChIKeyUKBNEDWAPHVXHS-KLUMQFQUSA-N
MW4537.89 g/mol
LogP24.56
Rot. Bonds71

About [4-[(E)-3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (E)-3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(2-nitrooxyethoxy)acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(nitrooxymethyl)phenyl]acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(nitrooxymethyl)phenyl]acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutanoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(nitrooxymethyl)benzoate;ethyl acetate

[4-[(E)-3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (E)-3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(2-nitrooxyethoxy)acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(nitrooxymethyl)phenyl]acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(nitrooxymethyl)phenyl]acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutanoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(nitrooxymethyl)benzoate;ethyl acetate (PubChem CID 161114001) has the molecular formula C233H295N7O84 and a molecular weight of 4537.89 g/mol. Its IUPAC name is [4-[(E)-3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (E)-3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(2-nitrooxyethoxy)acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(nitrooxymethyl)phenyl]acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(nitrooxymethyl)phenyl]acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutanoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(nitrooxymethyl)benzoate;ethyl acetate.

Molecular Properties

Compound Name[4-[(E)-3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (E)-3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(2-nitrooxyethoxy)acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(nitrooxymethyl)phenyl]acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(nitrooxymethyl)phenyl]acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutanoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(nitrooxymethyl)benzoate;ethyl acetate
PubChem CID161114001
Molecular FormulaC233H295N7O84
Molecular Weight4537.89 g/mol
Exact Mass4534.90
IUPAC Name[4-[(E)-3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (E)-3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(2-nitrooxyethoxy)acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(nitrooxymethyl)phenyl]acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(nitrooxymethyl)phenyl]acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutanoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(nitrooxymethyl)benzoate;ethyl acetate
SMILESCCOC(=O)O[C@]1(C(=O)COC(=O)CCCO[N+](=O)[O-])CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.CCOC(=O)O[C@]1(C(=O)COC(=O)c2ccccc2CO[N+](=O)[O-])CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.COc1cc(/C=C/C(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)ccc1OC(=O)CCCO[N+](=O)[O-].COc1cc(/C=C/C(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)ccc1OC(=O)CO[N+](=O)[O-].C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)COCCO[N+](=O)[O-].C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)Cc1ccc(CO[N+](=O)[O-])cc1.C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)Cc1cccc(CO[N+](=O)[O-])c1
InChIInChI=1S/C35H41NO12.C33H37NO12.C32H37NO11.2C30H35NO9.C28H37NO11.C25H33NO10.5C4H8O2/c1-33-14-12-23(37)18-22(33)8-9-24-25-13-15-35(42,34(25,2)19-26(38)32(24)33)29(39)20-46-30(40)11-7-21-6-10-27(28(17-21)45-3)48-31(41)5-4-16-47-36(43)44;1-31-12-10-21(35)15-20(31)6-7-22-23-11-13-33(40,32(23,2)16-24(36)30(22)31)27(37)17-44-28(38)9-5-19-4-8-25(26(14-19)43-3)46-29(39)18-45-34(41)42;1-4-41-29(38)44-32(26(36)18-42-28(37)22-8-6-5-7-19(22)17-43-33(39)40)14-12-24-23-10-9-20-15-21(34)11-13-30(20,2)27(23)25(35)16-31(24,32)3;1-28-11-9-21(32)14-20(28)7-8-22-23-10-12-30(36,29(23,2)15-24(33)27(22)28)25(34)17-39-26(35)13-18-3-5-19(6-4-18)16-40-31(37)38;1-28-10-8-21(32)14-20(28)6-7-22-23-9-11-30(36,29(23,2)15-24(33)27(22)28)25(34)17-39-26(35)13-18-4-3-5-19(12-18)16-40-31(37)38;1-4-37-25(34)40-28(22(32)16-38-23(33)6-5-13-39-29(35)36)12-10-20-19-8-7-17-14-18(30)9-11-26(17,2)24(19)21(31)15-27(20,28)3;1-23-7-5-16(27)11-15(23)3-4-17-18-6-8-25(31,24(18,2)12-19(28)22(17)23)20(29)13-35-21(30)14-34-9-10-36-26(32)33;5*1-3-6-4(2)5/h6-7,10-12,14,17-18,24-26,32,38,42H,4-5,8-9,13,15-16,19-20H2,1-3H3;4-5,8-10,12,14-15,22-24,30,36,40H,6-7,11,13,16-18H2,1-3H3;5-8,11,13,15,23-25,27,35H,4,9-10,12,14,16-18H2,1-3H3;3-6,9,11,14,22-24,27,33,36H,7-8,10,12-13,15-17H2,1-2H3;3-5,8,10,12,14,22-24,27,33,36H,6-7,9,11,13,15-17H2,1-2H3;9,11,14,19-21,24,31H,4-8,10,12-13,15-16H2,1-3H3;5,7,11,17-19,22,28,31H,3-4,6,8-10,12-14H2,1-2H3;5*3H2,1-2H3/b11-7+;9-5+;;;;;;;;;;/t24-,25-,26-,32+,33-,34-,35-;22-,23-,24-,30+,31-,32-,33-;23-,24-,25-,27+,30-,31-,32-;2*22-,23-,24-,27+,28-,29-,30-;19-,20-,21-,24+,26-,27-,28-;17-,18-,19-,22+,23-,24-,25-;;;;;/m0000000...../s1
InChIKeyUKBNEDWAPHVXHS-KLUMQFQUSA-N
XLogP24.56
TPSA1315.28 Ų
H-Bond Donors12
H-Bond Acceptors84
Rotatable Bonds71
Heavy Atoms324
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004537.89
LogP ≤ 524.56
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1084

Analyze [4-[(E)-3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (E)-3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(2-nitrooxyethoxy)acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(nitrooxymethyl)phenyl]acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(nitrooxymethyl)phenyl]acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutanoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(nitrooxymethyl)benzoate;ethyl acetate with MolForge

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Related Compounds

[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (E)-3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoate
CID 59801831
[4-[(E)-3-[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]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[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-oxoethyl] (E)-3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoate;[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-oxoethyl] 4-nitrooxybutanoate;[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-oxoethyl] 2-(2-nitrooxyethoxy)acetate;[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-oxoethyl] 2-(nitrooxymethyl)benzoate;[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-oxoethyl] 3-(nitrooxymethyl)benzoate;[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-oxoethyl] 4-(nitrooxymethyl)benzoate;[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-oxoethyl] 2-[3-(nitrooxymethyl)phenyl]acetate;[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-oxoethyl] 2-[4-(nitrooxymethyl)phenyl]acetate
CID 157453706
[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-[(dihydroxyamino)oxymethyl]phenyl]acetate
CID 89141266
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(nitrooxymethyl)benzoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(nitrooxymethyl)benzoate;ethyl acetate;1-O-[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-oxoethyl] 4-O-[3-(nitrooxymethyl)phenyl] butanedioate;4-O-[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-oxoethyl] 1-O-[[4-(nitrooxymethyl)phenyl]methyl] butanedioate;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 158896876
4-nitrooxybutyl 3-[4-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxyphenyl]prop-2-enoate
CID 90941062
[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-nitrooxypropyl carbonate
CID 59801852
[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[(dihydroxyamino)oxymethyl]benzoate
CID 89141262
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(4-nitrooxybutanoylamino)acetate
CID 59483669
[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-[2-[2-(4-nitrooxybutanoylamino)acetyl]oxyacetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
CID 44633643
[2-[(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(10R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 67938749
[2-[(8S,9S,10R,11R,13S,14S,17S)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 57309595
4-nitrooxybutyl 3,4-dihydroxy-5-[2-[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxybenzoate
CID 44634052

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (E)-3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(2-nitrooxyethoxy)acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(nitrooxymethyl)phenyl]acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(nitrooxymethyl)phenyl]acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutanoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(nitrooxymethyl)benzoate;ethyl acetate?
The IUPAC name of [4-[(E)-3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (E)-3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(2-nitrooxyethoxy)acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(nitrooxymethyl)phenyl]acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(nitrooxymethyl)phenyl]acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutanoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(nitrooxymethyl)benzoate;ethyl acetate (CID 161114001) is [4-[(E)-3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (E)-3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(2-nitrooxyethoxy)acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(nitrooxymethyl)phenyl]acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(nitrooxymethyl)phenyl]acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutanoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(nitrooxymethyl)benzoate;ethyl acetate.
What is the SMILES notation for [4-[(E)-3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (E)-3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(2-nitrooxyethoxy)acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(nitrooxymethyl)phenyl]acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(nitrooxymethyl)phenyl]acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutanoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(nitrooxymethyl)benzoate;ethyl acetate?
The canonical SMILES for [4-[(E)-3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (E)-3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(2-nitrooxyethoxy)acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(nitrooxymethyl)phenyl]acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(nitrooxymethyl)phenyl]acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutanoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(nitrooxymethyl)benzoate;ethyl acetate is CCOC(=O)O[C@]1(C(=O)COC(=O)CCCO[N+](=O)[O-])CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.CCOC(=O)O[C@]1(C(=O)COC(=O)c2ccccc2CO[N+](=O)[O-])CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.COc1cc(/C=C/C(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)ccc1OC(=O)CCCO[N+](=O)[O-].COc1cc(/C=C/C(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)ccc1OC(=O)CO[N+](=O)[O-].C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)COCCO[N+](=O)[O-].C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)Cc1ccc(CO[N+](=O)[O-])cc1.C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)Cc1cccc(CO[N+](=O)[O-])c1.
What is the InChIKey of [4-[(E)-3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (E)-3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(2-nitrooxyethoxy)acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(nitrooxymethyl)phenyl]acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(nitrooxymethyl)phenyl]acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutanoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(nitrooxymethyl)benzoate;ethyl acetate?
The InChIKey is UKBNEDWAPHVXHS-KLUMQFQUSA-N. The full InChI is InChI=1S/C35H41NO12.C33H37NO12.C32H37NO11.2C30H35NO9.C28H37NO11.C25H33NO10.5C4H8O2/c1-33-14-12-23(37)18-22(33)8-9-24-25-13-15-35(42,34(25,2)19-26(38)32(24)33)29(39)20-46-30(40)11-7-21-6-10-27(28(17-21)45-3)48-31(41)5-4-16-47-36(43)44;1-31-12-10-21(35)15-20(31)6-7-22-23-11-13-33(40,32(23,2)16-24(36)30(22)31)27(37)17-44-28(38)9-5-19-4-8-25(26(14-19)43-3)46-29(39)18-45-34(41)42;1-4-41-29(38)44-32(26(36)18-42-28(37)22-8-6-5-7-19(22)17-43-33(39)40)14-12-24-23-10-9-20-15-21(34)11-13-30(20,2)27(23)25(35)16-31(24,32)3;1-28-11-9-21(32)14-20(28)7-8-22-23-10-12-30(36,29(23,2)15-24(33)27(22)28)25(34)17-39-26(35)13-18-3-5-19(6-4-18)16-40-31(37)38;1-28-10-8-21(32)14-20(28)6-7-22-23-9-11-30(36,29(23,2)15-24(33)27(22)28)25(34)17-39-26(35)13-18-4-3-5-19(12-18)16-40-31(37)38;1-4-37-25(34)40-28(22(32)16-38-23(33)6-5-13-39-29(35)36)12-10-20-19-8-7-17-14-18(30)9-11-26(17,2)24(19)21(31)15-27(20,28)3;1-23-7-5-16(27)11-15(23)3-4-17-18-6-8-25(31,24(18,2)12-19(28)22(17)23)20(29)13-35-21(30)14-34-9-10-36-26(32)33;5*1-3-6-4(2)5/h6-7,10-12,14,17-18,24-26,32,38,42H,4-5,8-9,13,15-16,19-20H2,1-3H3;4-5,8-10,12,14-15,22-24,30,36,40H,6-7,11,13,16-18H2,1-3H3;5-8,11,13,15,23-25,27,35H,4,9-10,12,14,16-18H2,1-3H3;3-6,9,11,14,22-24,27,33,36H,7-8,10,12-13,15-17H2,1-2H3;3-5,8,10,12,14,22-24,27,33,36H,6-7,9,11,13,15-17H2,1-2H3;9,11,14,19-21,24,31H,4-8,10,12-13,15-16H2,1-3H3;5,7,11,17-19,22,28,31H,3-4,6,8-10,12-14H2,1-2H3;5*3H2,1-2H3/b11-7+;9-5+;;;;;;;;;;/t24-,25-,26-,32+,33-,34-,35-;22-,23-,24-,30+,31-,32-,33-;23-,24-,25-,27+,30-,31-,32-;2*22-,23-,24-,27+,28-,29-,30-;19-,20-,21-,24+,26-,27-,28-;17-,18-,19-,22+,23-,24-,25-;;;;;/m0000000...../s1.
What are the key properties of [4-[(E)-3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (E)-3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(2-nitrooxyethoxy)acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(nitrooxymethyl)phenyl]acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(nitrooxymethyl)phenyl]acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutanoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(nitrooxymethyl)benzoate;ethyl acetate?
[4-[(E)-3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (E)-3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(2-nitrooxyethoxy)acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(nitrooxymethyl)phenyl]acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(nitrooxymethyl)phenyl]acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutanoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(nitrooxymethyl)benzoate;ethyl acetate has a molecular weight of 4537.89 g/mol, XLogP of 24.56, 71 rotatable bonds, 12 hydrogen bond donors, and 84 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (E)-3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(2-nitrooxyethoxy)acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(nitrooxymethyl)phenyl]acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(nitrooxymethyl)phenyl]acetate;[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutanoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(nitrooxymethyl)benzoate;ethyl acetate is sourced from PubChem (CID 161114001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).