(4R)-4-[(5R,10S,13R,17R)-10,13-dimethyl-2,3,3-tris(oxidanyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

Systemtic Name: (4R)-4-[(5R,10S,13R,17R)-10,13-dimethyl-2,3,3-tris(oxidanyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid Openeye Name: (4R)-4-[(5R,10S,13R,17R)-2,3,3-trihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid CAS Name: (4R)-4-[(5R,10S,13R,17R)-2,3,3-trihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid IUPAC Name: (4R)-4-[(5R,10S,13R,17R)-2,3,3-trihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid Traditional Name: (4R)-4-[(5R,10S,13R,17R)-2,3,3-trihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]valeric acid Formula: C24H40O5 MolecularWeight: 408.5714

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CC(C(C4)(O)O)O)C)C

Isomeric SMILES

C[C@H](CCC(=O)O)[C@H]1CCC2[C@@]1(CCC3C2CC[C@H]4[C@@]3(CC(C(C4)(O)O)O)C)C

InChI

InChI=1S/C24H40O5/c1-14(4-9-21(26)27)17-7-8-18-16-6-5-15-12-24(28,29)20(25)13-23(15,3)19(16)10-11-22(17,18)2/h14-20,25,28-29H,4-13H2,1-3H3,(H,26,27)/t14-,15-,16?,17-,18?,19?,20?,22-,23+/m1/s1