(3S,5R,10S,13R,14S,15R,17R)-3-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-10,13-dimethyl-4-methylidene-17-[(2R)-6-methyl-5-methylidene-heptan-2-yl]-15-oxidanyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid

Systemtic Name: (3S,5R,10S,13R,14S,15R,17R)-3-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-10,13-dimethyl-4-methylidene-17-[(2R)-6-methyl-5-methylidene-heptan-2-yl]-15-oxidanyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid Openeye Name: (3S,5R,10S,13R,14S,15R,17R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-tetrahydropyran-2-yl]oxy-17-[(1R)-1,5-dimethyl-4-methylene-hexyl]-15-hydroxy-10,13-dimethyl-4-methylene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid CAS Name: (3S,5R,10S,13R,14S,15R,17R)-3-[[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-2-oxanyl]oxy]-15-hydroxy-10,13-dimethyl-4-methylene-17-[(2R)-6-methyl-5-methyleneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid IUPAC Name: (3S,5R,10S,13R,14S,15R,17R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-15-hydroxy-10,13-dimethyl-4-methylidene-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid Traditional Name: (3S,5R,10S,13R,14S,15R,17R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-methoxy-6-methylol-tetrahydropyran-2-yl]oxy-15-hydroxy-17-[(1R)-4-isopropyl-1-methyl-pent-4-enyl]-10,13-dimethyl-4-methylene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid Formula: C37H58O9 MolecularWeight: 646.85102

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(=C)CCC(C)C1CC(C2(C1(CCC3=C2CCC4C3(CCC(C4=C)OC5C(C(C(C(O5)CO)OC)O)O)C)C)C(=O)O)O

Isomeric SMILES

C[C@H](CCC(=C)C(C)C)[C@H]1C[C@H]([C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4=C)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)OC)O)O)C)C)C(=O)O)O

InChI

InChI=1S/C37H58O9/c1-19(2)20(3)9-10-21(4)26-17-29(39)37(34(42)43)25-12-11-23-22(5)27(14-15-35(23,6)24(25)13-16-36(26,37)7)45-33-31(41)30(40)32(44-8)28(18-38)46-33/h19,21,23,26-33,38-41H,3,5,9-18H2,1-2,4,6-8H3,(H,42,43)/t21-,23+,26-,27+,28-,29-,30-,31-,32-,33+,35+,36-,37-/m1/s1