methyl (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3-acetyloxy-5-(dioxidanyl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

Systemtic Name: methyl (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3-acetyloxy-5-(dioxidanyl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate Openeye Name: methyl (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3-acetoxy-5-hydroperoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate CAS Name: (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3-acetyloxy-5-hydroperoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid methyl ester IUPAC Name: methyl (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3-acetyloxy-5-hydroperoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate Traditional Name: (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3-acetoxy-5-hydroperoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]valeric acid methyl ester Formula: C27H44O6 MolecularWeight: 464.63466

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC(=O)OC)C1CCC2C1(CCC3C2CCC4(C3(CCC(C4)OC(=O)C)C)OO)C

Isomeric SMILES

C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@]4([C@@]3(CC[C@H](C4)OC(=O)C)C)OO)C

InChI

InChI=1S/C27H44O6/c1-17(6-9-24(29)31-5)21-7-8-22-20-11-15-27(33-30)16-19(32-18(2)28)10-14-26(27,4)23(20)12-13-25(21,22)3/h17,19-23,30H,6-16H2,1-5H3/t17-,19-,20+,21-,22+,23+,25-,26-,27-/m1/s1