(3S,5R)-7-[2-[(10R,11S,13S,17S)-10,13-dimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-3,5-bis(oxidanyl)-7-oxidanylidene-heptanoic acid

Systemtic Name: (3S,5R)-7-[2-[(10R,11S,13S,17S)-10,13-dimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-3,5-bis(oxidanyl)-7-oxidanylidene-heptanoic acid Openeye Name: (3S,5R)-7-[2-[(10R,11S,13S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-3,5-dihydroxy-7-oxo-heptanoic acid CAS Name: (3S,5R)-7-[2-[(10R,11S,13S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-3,5-dihydroxy-7-oxoheptanoic acid IUPAC Name: (3S,5R)-7-[2-[(10R,11S,13S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-3,5-dihydroxy-7-oxoheptanoic acid Traditional Name: (3S,5R)-7-[2-[(10R,11S,13S,17S)-11,17-dihydroxy-3-keto-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-3,5-dihydroxy-7-keto-enanthic acid Formula: C28H42O9 MolecularWeight: 522.62768

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(CCOC(=O)CC(CC(CC(=O)O)O)O)O)C)O

Isomeric SMILES

C[C@]12CCC(=O)C=C1CCC3C2[C@H](C[C@]4(C3CC[C@@]4(CCOC(=O)C[C@@H](C[C@@H](CC(=O)O)O)O)O)C)O

InChI

InChI=1S/C28H42O9/c1-26-7-5-17(29)11-16(26)3-4-20-21-6-8-28(36,27(21,2)15-22(32)25(20)26)9-10-37-24(35)14-19(31)12-18(30)13-23(33)34/h11,18-22,25,30-32,36H,3-10,12-15H2,1-2H3,(H,33,34)/t18-,19+,20?,21?,22-,25?,26-,27-,28-/m0/s1