(2R,4aS,6aS,6bR,9R,10S,12S,12aR,14bR)-9-[[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-methyl-3-oxidanyl-oxan-2-yl]oxymethyl]-2,4a,6a,6b,9,12a-hexamethyl-10,12-bis(oxidanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

Systemtic Name: (2R,4aS,6aS,6bR,9R,10S,12S,12aR,14bR)-9-[[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-methyl-3-oxidanyl-oxan-2-yl]oxymethyl]-2,4a,6a,6b,9,12a-hexamethyl-10,12-bis(oxidanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid Openeye Name: (2R,4aS,6aS,6bR,9R,10S,12S,12aR,14bR)-9-[[(2R,3R,4S,5S,6R)-4,5-diacetoxy-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid CAS Name: (2R,4aS,6aS,6bR,9R,10S,12S,12aR,14bR)-9-[[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-3-hydroxy-6-methyl-2-oxanyl]oxymethyl]-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid IUPAC Name: (2R,4aS,6aS,6bR,9R,10S,12S,12aR,14bR)-9-[[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxymethyl]-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid Traditional Name: (2R,4aS,6aS,6bR,9R,10S,12S,12aR,14bR)-9-[[(2R,3R,4S,5S,6R)-4,5-diacetoxy-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid Formula: C40H62O11 MolecularWeight: 718.91368

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OCC2(C3CCC4(C(C3(C(CC2O)O)C)CC=C5C4(CCC6(C5CC(CC6)(C)C(=O)O)C)C)C)C)O)OC(=O)C)OC(=O)C

Isomeric SMILES

C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@]2([C@H](C[C@@H]([C@]3(C2CC[C@@]4(C3CC=C5[C@]4(CC[C@@]6([C@H]5C[C@](CC6)(C)C(=O)O)C)C)C)C)O)O)C)O)OC(=O)C)OC(=O)C

InChI

InChI=1S/C40H62O11/c1-21-31(50-22(2)41)32(51-23(3)42)30(45)33(49-21)48-20-37(6)26-12-13-39(8)27(40(26,9)29(44)18-28(37)43)11-10-24-25-19-36(5,34(46)47)15-14-35(25,4)16-17-38(24,39)7/h10,21,25-33,43-45H,11-20H2,1-9H3,(H,46,47)/t21-,25+,26?,27?,28+,29+,30-,31+,32+,33-,35-,36-,37+,38-,39-,40+/m1/s1