(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S)-2-(benzotriazol-1-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;(3S)-2-(benzotriazol-2-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;[(3S,10R,13S)-17-chloro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-17-chloro-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C288H361Cl2N23O21 — CID 158791240

IUPAC(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S)-2-(benzotriazol-1-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;(3S)-2-(benzotriazol-2-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;[(3S,10R,13S)-17-chloro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-17-chloro-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(=O)CCC32)C1.CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(Cl)=C(C=O)CC32)C1.CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(Cl)=CCC32)C1.CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(n4cnc5ccccc54)=C(C=O)CC32)C1.CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(n4cnc5ccccc54)=CCC32)C1.CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(n4nnc5ccccc54)=CCC32)C1.CC(C)C1CC(C=O)=C(n2nc3ccccc3n2)[C@@]1(C)C(C)C.CC(C)C1CC(C=O)=C(n2nnc3ccccc32)[C@@]1(C)C(C)C.C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(n3cnc4ccccc43)=CCC12.C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(n3nnc4ccccc43)=CCC12.C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3cnc4ccccc43)=CCC12.C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3nnc4ccccc43)=CCC12
InChIInChI=1S/C29H34N2O3.C28H34N2O2.C27H33N3O2.C26H32N2O.C26H30N2O.C25H31N3O.C25H29N3O.C22H29ClO3.C21H29ClO2.C21H30O3.2C19H25N3O/c1-18(33)34-21-10-12-28(2)20(15-21)8-9-22-23(28)11-13-29(3)24(22)14-19(16-32)27(29)31-17-30-25-6-4-5-7-26(25)31;1-18(31)32-20-12-14-27(2)19(16-20)8-9-21-22-10-11-26(28(22,3)15-13-23(21)27)30-17-29-24-6-4-5-7-25(24)30;1-17(31)32-19-12-14-26(2)18(16-19)8-9-20-21-10-11-25(27(21,3)15-13-22(20)26)30-24-7-5-4-6-23(24)28-29-30;2*1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28;2*1-24-13-11-17(29)15-16(24)7-8-18-19-9-10-23(25(19,2)14-12-20(18)24)28-22-6-4-3-5-21(22)26-27-28;1-13(25)26-16-6-8-21(2)15(11-16)4-5-17-18(21)7-9-22(3)19(17)10-14(12-24)20(22)23;1-13(23)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(22)21(17,3)11-9-18(16)20;1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20;1-12(2)15-10-14(11-23)18(19(15,5)13(3)4)22-17-9-7-6-8-16(17)20-21-22;1-12(2)15-10-14(11-23)18(19(15,5)13(3)4)22-20-16-8-6-7-9-17(16)21-22/h4-8,16-17,21-24H,9-15H2,1-3H3;4-8,11,17,20-23H,9-10,12-16H2,1-3H3;4-8,11,19-22H,9-10,12-16H2,1-3H3;3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3;3-6,10,15-16,19-21H,7-9,11-14H2,1-2H3;3-7,10,17-20,29H,8-9,11-15H2,1-2H3;3-6,10,15,18-20H,7-9,11-14H2,1-2H3;4,12,16-19H,5-11H2,1-3H3;4,7,15-18H,5-6,8-12H2,1-3H3;4,15-18H,5-12H2,1-3H3;2*6-9,11-13,15H,10H2,1-5H3/t21-,22?,23?,24?,28-,29-;20-,21?,22?,23?,27-,28-;19-,20?,21?,22?,26-,27-;18-,19?,20?,21?,25-,26-;19?,20?,21?,25-,26-;17-,18?,19?,20?,24-,25-;18?,19?,20?,24-,25-;16-,17?,18?,19?,21-,22-;2*15-,16?,17?,18?,20-,21-;2*15?,19-/m000000000000/s1
InChIKeyISHOTPGHTJNRPL-RXWAEASBSA-N
MW4552.10 g/mol
LogP64.16
Rot. Bonds23

About (3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S)-2-(benzotriazol-1-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;(3S)-2-(benzotriazol-2-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;[(3S,10R,13S)-17-chloro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-17-chloro-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S)-2-(benzotriazol-1-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;(3S)-2-(benzotriazol-2-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;[(3S,10R,13S)-17-chloro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-17-chloro-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 158791240) has the molecular formula C288H361Cl2N23O21 and a molecular weight of 4552.10 g/mol. Its IUPAC name is (3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S)-2-(benzotriazol-1-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;(3S)-2-(benzotriazol-2-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;[(3S,10R,13S)-17-chloro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-17-chloro-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S)-2-(benzotriazol-1-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;(3S)-2-(benzotriazol-2-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;[(3S,10R,13S)-17-chloro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-17-chloro-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID158791240
Molecular FormulaC288H361Cl2N23O21
Molecular Weight4552.10 g/mol
Exact Mass4547.73
IUPAC Name(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S)-2-(benzotriazol-1-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;(3S)-2-(benzotriazol-2-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;[(3S,10R,13S)-17-chloro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-17-chloro-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(=O)CCC32)C1.CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(Cl)=C(C=O)CC32)C1.CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(Cl)=CCC32)C1.CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(n4cnc5ccccc54)=C(C=O)CC32)C1.CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(n4cnc5ccccc54)=CCC32)C1.CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(n4nnc5ccccc54)=CCC32)C1.CC(C)C1CC(C=O)=C(n2nc3ccccc3n2)[C@@]1(C)C(C)C.CC(C)C1CC(C=O)=C(n2nnc3ccccc32)[C@@]1(C)C(C)C.C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(n3cnc4ccccc43)=CCC12.C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(n3nnc4ccccc43)=CCC12.C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3cnc4ccccc43)=CCC12.C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3nnc4ccccc43)=CCC12
InChIInChI=1S/C29H34N2O3.C28H34N2O2.C27H33N3O2.C26H32N2O.C26H30N2O.C25H31N3O.C25H29N3O.C22H29ClO3.C21H29ClO2.C21H30O3.2C19H25N3O/c1-18(33)34-21-10-12-28(2)20(15-21)8-9-22-23(28)11-13-29(3)24(22)14-19(16-32)27(29)31-17-30-25-6-4-5-7-26(25)31;1-18(31)32-20-12-14-27(2)19(16-20)8-9-21-22-10-11-26(28(22,3)15-13-23(21)27)30-17-29-24-6-4-5-7-25(24)30;1-17(31)32-19-12-14-26(2)18(16-19)8-9-20-21-10-11-25(27(21,3)15-13-22(20)26)30-24-7-5-4-6-23(24)28-29-30;2*1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28;2*1-24-13-11-17(29)15-16(24)7-8-18-19-9-10-23(25(19,2)14-12-20(18)24)28-22-6-4-3-5-21(22)26-27-28;1-13(25)26-16-6-8-21(2)15(11-16)4-5-17-18(21)7-9-22(3)19(17)10-14(12-24)20(22)23;1-13(23)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(22)21(17,3)11-9-18(16)20;1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20;1-12(2)15-10-14(11-23)18(19(15,5)13(3)4)22-17-9-7-6-8-16(17)20-21-22;1-12(2)15-10-14(11-23)18(19(15,5)13(3)4)22-20-16-8-6-7-9-17(16)21-22/h4-8,16-17,21-24H,9-15H2,1-3H3;4-8,11,17,20-23H,9-10,12-16H2,1-3H3;4-8,11,19-22H,9-10,12-16H2,1-3H3;3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3;3-6,10,15-16,19-21H,7-9,11-14H2,1-2H3;3-7,10,17-20,29H,8-9,11-15H2,1-2H3;3-6,10,15,18-20H,7-9,11-14H2,1-2H3;4,12,16-19H,5-11H2,1-3H3;4,7,15-18H,5-6,8-12H2,1-3H3;4,15-18H,5-12H2,1-3H3;2*6-9,11-13,15H,10H2,1-5H3/t21-,22?,23?,24?,28-,29-;20-,21?,22?,23?,27-,28-;19-,20?,21?,22?,26-,27-;18-,19?,20?,21?,25-,26-;19?,20?,21?,25-,26-;17-,18?,19?,20?,24-,25-;18?,19?,20?,24-,25-;16-,17?,18?,19?,21-,22-;2*15-,16?,17?,18?,20-,21-;2*15?,19-/m000000000000/s1
InChIKeyISHOTPGHTJNRPL-RXWAEASBSA-N
XLogP64.16
TPSA542.58 Ų
H-Bond Donors2
H-Bond Acceptors44
Rotatable Bonds23
Heavy Atoms334
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004552.10
LogP ≤ 564.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1044

Analyze (3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S)-2-(benzotriazol-1-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;(3S)-2-(benzotriazol-2-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;[(3S,10R,13S)-17-chloro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-17-chloro-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S)-2-(benzotriazol-1-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;(3S)-2-(benzotriazol-2-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;methane
CID 158119382
(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 159100241
[(3S,10R,13S)-17-(benzotriazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 59842319
[(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 142285194
[(3S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 147112778
[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-16-(methyliminomethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 118585301
(3S,8S,9R,10R,13R,14R)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124936223
[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
CID 90441489
[(3S,8R,9S,10R,13S,14S)-16-(anilinomethyl)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 118572854
2-[2-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethoxy]acetic acid
CID 71733624
(2R)-4-[(3aS,6S)-3a,6-dimethyl-3-pyrimidin-5-yl-4,5,5a,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]butan-2-ol;(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;(3S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 157456760
[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]acetate
CID 58266249

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S)-2-(benzotriazol-1-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;(3S)-2-(benzotriazol-2-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;[(3S,10R,13S)-17-chloro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-17-chloro-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of (3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S)-2-(benzotriazol-1-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;(3S)-2-(benzotriazol-2-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;[(3S,10R,13S)-17-chloro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-17-chloro-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 158791240) is (3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S)-2-(benzotriazol-1-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;(3S)-2-(benzotriazol-2-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;[(3S,10R,13S)-17-chloro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-17-chloro-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for (3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S)-2-(benzotriazol-1-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;(3S)-2-(benzotriazol-2-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;[(3S,10R,13S)-17-chloro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-17-chloro-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for (3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S)-2-(benzotriazol-1-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;(3S)-2-(benzotriazol-2-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;[(3S,10R,13S)-17-chloro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-17-chloro-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(=O)CCC32)C1.CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(Cl)=C(C=O)CC32)C1.CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(Cl)=CCC32)C1.CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(n4cnc5ccccc54)=C(C=O)CC32)C1.CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(n4cnc5ccccc54)=CCC32)C1.CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(n4nnc5ccccc54)=CCC32)C1.CC(C)C1CC(C=O)=C(n2nc3ccccc3n2)[C@@]1(C)C(C)C.CC(C)C1CC(C=O)=C(n2nnc3ccccc32)[C@@]1(C)C(C)C.C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(n3cnc4ccccc43)=CCC12.C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(n3nnc4ccccc43)=CCC12.C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3cnc4ccccc43)=CCC12.C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3nnc4ccccc43)=CCC12.
What is the InChIKey of (3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S)-2-(benzotriazol-1-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;(3S)-2-(benzotriazol-2-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;[(3S,10R,13S)-17-chloro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-17-chloro-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is ISHOTPGHTJNRPL-RXWAEASBSA-N. The full InChI is InChI=1S/C29H34N2O3.C28H34N2O2.C27H33N3O2.C26H32N2O.C26H30N2O.C25H31N3O.C25H29N3O.C22H29ClO3.C21H29ClO2.C21H30O3.2C19H25N3O/c1-18(33)34-21-10-12-28(2)20(15-21)8-9-22-23(28)11-13-29(3)24(22)14-19(16-32)27(29)31-17-30-25-6-4-5-7-26(25)31;1-18(31)32-20-12-14-27(2)19(16-20)8-9-21-22-10-11-26(28(22,3)15-13-23(21)27)30-17-29-24-6-4-5-7-25(24)30;1-17(31)32-19-12-14-26(2)18(16-19)8-9-20-21-10-11-25(27(21,3)15-13-22(20)26)30-24-7-5-4-6-23(24)28-29-30;2*1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28;2*1-24-13-11-17(29)15-16(24)7-8-18-19-9-10-23(25(19,2)14-12-20(18)24)28-22-6-4-3-5-21(22)26-27-28;1-13(25)26-16-6-8-21(2)15(11-16)4-5-17-18(21)7-9-22(3)19(17)10-14(12-24)20(22)23;1-13(23)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(22)21(17,3)11-9-18(16)20;1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20;1-12(2)15-10-14(11-23)18(19(15,5)13(3)4)22-17-9-7-6-8-16(17)20-21-22;1-12(2)15-10-14(11-23)18(19(15,5)13(3)4)22-20-16-8-6-7-9-17(16)21-22/h4-8,16-17,21-24H,9-15H2,1-3H3;4-8,11,17,20-23H,9-10,12-16H2,1-3H3;4-8,11,19-22H,9-10,12-16H2,1-3H3;3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3;3-6,10,15-16,19-21H,7-9,11-14H2,1-2H3;3-7,10,17-20,29H,8-9,11-15H2,1-2H3;3-6,10,15,18-20H,7-9,11-14H2,1-2H3;4,12,16-19H,5-11H2,1-3H3;4,7,15-18H,5-6,8-12H2,1-3H3;4,15-18H,5-12H2,1-3H3;2*6-9,11-13,15H,10H2,1-5H3/t21-,22?,23?,24?,28-,29-;20-,21?,22?,23?,27-,28-;19-,20?,21?,22?,26-,27-;18-,19?,20?,21?,25-,26-;19?,20?,21?,25-,26-;17-,18?,19?,20?,24-,25-;18?,19?,20?,24-,25-;16-,17?,18?,19?,21-,22-;2*15-,16?,17?,18?,20-,21-;2*15?,19-/m000000000000/s1.
What are the key properties of (3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S)-2-(benzotriazol-1-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;(3S)-2-(benzotriazol-2-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;[(3S,10R,13S)-17-chloro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-17-chloro-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S)-2-(benzotriazol-1-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;(3S)-2-(benzotriazol-2-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;[(3S,10R,13S)-17-chloro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-17-chloro-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 4552.10 g/mol, XLogP of 64.16, 23 rotatable bonds, 2 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;[(3S,10R,13S)-17-(benzotriazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;(3S)-2-(benzotriazol-1-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;(3S)-2-(benzotriazol-2-yl)-3-methyl-3,4-di(propan-2-yl)cyclopentene-1-carbaldehyde;[(3S,10R,13S)-17-chloro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-17-chloro-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 158791240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).