(E)-4-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10-methanoyl-13-methyl-5,14-bis(oxidanyl)-17-(5-oxidanylidene-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxidanylidene-but-2-enoic acid

Systemtic Name: (E)-4-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10-methanoyl-13-methyl-5,14-bis(oxidanyl)-17-(5-oxidanylidene-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxidanylidene-but-2-enoic acid Openeye Name: (E)-4-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxo-but-2-enoic acid CAS Name: (E)-4-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxo-2-butenoic acid IUPAC Name: (E)-4-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobut-2-enoic acid Traditional Name: (E)-4-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-17-(5-keto-2H-furan-3-yl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-keto-but-2-enoic acid Formula: C27H34O9 MolecularWeight: 502.55346

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Descriptors Computed from Structure

Canonical SMILES:

CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)OC(=O)C=CC(=O)O)C=O)O

Isomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)OC(=O)/C=C/C(=O)O)C=O)O

InChI

InChI=1S/C27H34O9/c1-24-8-5-19-20(27(24,34)11-7-18(24)16-12-23(32)35-14-16)6-10-26(33)13-17(4-9-25(19,26)15-28)36-22(31)3-2-21(29)30/h2-3,12,15,17-20,33-34H,4-11,13-14H2,1H3,(H,29,30)/b3-2+/t17-,18+,19-,20+,24+,25-,26-,27-/m0/s1