(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis(2-chloranylethanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

Systemtic Name: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis(2-chloranylethanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid Openeye Name: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[(2-chloroacetyl)oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid CAS Name: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis(2-chloro-1-oxoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid IUPAC Name: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[(2-chloroacetyl)oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid Traditional Name: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[(2-chloroacetyl)oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid Formula: C28H42Cl2O6 MolecularWeight: 545.53548

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)OC(=O)CCl)C)OC(=O)CCl)C

Isomeric SMILES

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

InChI

InChI=1S/C28H42Cl2O6/c1-16(4-9-24(31)32)20-7-8-21-19-6-5-17-12-18(35-25(33)14-29)10-11-27(17,2)22(19)13-23(28(20,21)3)36-26(34)15-30/h16-23H,4-15H2,1-3H3,(H,31,32)/t16-,17-,18-,19+,20-,21+,22+,23+,27+,28-/m1/s1