(3R,4R,6R)-6-[(4R)-4-[(3R,5S,7S,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

Systemtic Name: (3R,4R,6R)-6-[(4R)-4-[(3R,5S,7S,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid Openeye Name: (3R,4R,6R)-6-[(4R)-4-[(3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid CAS Name: (3R,4R,6R)-6-[(4R)-4-[(3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxopentoxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid IUPAC Name: (3R,4R,6R)-6-[(4R)-4-[(3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid Traditional Name: (3R,4R,6R)-6-[(4R)-4-[(3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid Formula: C30H48O10 MolecularWeight: 568.69612

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC(=O)OC1C(C(C(C(O1)C(=O)O)O)O)O)C2CCC3C2(CCC4C3C(CC5C4(CCC(C5)O)C)O)C

Isomeric SMILES

C[C@H](CCC(=O)O[C@@H]1C([C@@H]([C@H](C(O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4C3[C@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C

InChI

InChI=1S/C30H48O10/c1-14(4-7-21(33)39-28-25(36)23(34)24(35)26(40-28)27(37)38)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(31)12-15(29)13-20(22)32/h14-20,22-26,28,31-32,34-36H,4-13H2,1-3H3,(H,37,38)/t14-,15+,16-,17-,18+,19+,20+,22?,23-,24-,25?,26?,28+,29+,30-/m1/s1