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

Systemtic Name: (3S,5R)-7-[[(10R,11S,13S,17R)-10,13-dimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methoxy]-3,5-bis(oxidanyl)-7-oxidanylidene-heptanoic acid Openeye Name: (3S,5R)-7-[[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methoxy]-3,5-dihydroxy-7-oxo-heptanoic acid CAS Name: (3S,5R)-7-[[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methoxy]-3,5-dihydroxy-7-oxoheptanoic acid IUPAC Name: (3S,5R)-7-[[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methoxy]-3,5-dihydroxy-7-oxoheptanoic acid Traditional Name: (3S,5R)-7-[[(10R,11S,13S,17R)-11,17-dihydroxy-3-keto-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methoxy]-3,5-dihydroxy-7-keto-enanthic acid Formula: C27H38O9 MolecularWeight: 506.58522

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Descriptors Computed from Structure

Canonical SMILES:

CC12CC(C3C(C1CCC2(COC(=O)CC(CC(CC(=O)O)O)O)O)CCC4=CC(=O)C=CC34C)O

Isomeric SMILES

C[C@]12C[C@@H](C3C(C1CC[C@@]2(COC(=O)C[C@@H](C[C@@H](CC(=O)O)O)O)O)CCC4=CC(=O)C=C[C@]34C)O

InChI

InChI=1S/C27H38O9/c1-25-7-5-16(28)9-15(25)3-4-19-20-6-8-27(35,26(20,2)13-21(31)24(19)25)14-36-23(34)12-18(30)10-17(29)11-22(32)33/h5,7,9,17-21,24,29-31,35H,3-4,6,8,10-14H2,1-2H3,(H,32,33)/t17-,18+,19?,20?,21-,24?,25-,26-,27-/m0/s1