(3R,4S,6aR,6bS,8aS,11R,12R,14bR)-2-acetyloxy-8a-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxycarbonyl-4,6a,6b,11,12,14b-hexamethyl-3,12-bis(oxidanyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid

Systemtic Name: (3R,4S,6aR,6bS,8aS,11R,12R,14bR)-2-acetyloxy-8a-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxycarbonyl-4,6a,6b,11,12,14b-hexamethyl-3,12-bis(oxidanyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid Openeye Name: (3R,4S,6aR,6bS,8aS,11R,12R,14bR)-2-acetoxy-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid CAS Name: (3R,4S,6aR,6bS,8aS,11R,12R,14bR)-2-acetyloxy-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[oxo-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]methyl]-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid IUPAC Name: (3R,4S,6aR,6bS,8aS,11R,12R,14bR)-2-acetyloxy-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid Traditional Name: (3R,4S,6aR,6bS,8aS,11R,12R,14bR)-2-acetoxy-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid Formula: C38H58O13 MolecularWeight: 722.85932

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)OC(=O)C)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O

Isomeric SMILES

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC([C@@H]([C@@]5(C)C(=O)O)O)OC(=O)C)C)C)C2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O

InChI

InChI=1S/C38H58O13/c1-18-10-13-38(32(47)51-30-27(43)26(42)25(41)22(17-39)50-30)15-14-34(4)20(28(38)37(18,7)48)8-9-23-33(3)16-21(49-19(2)40)29(44)36(6,31(45)46)24(33)11-12-35(23,34)5/h8,18,21-30,39,41-44,48H,9-17H2,1-7H3,(H,45,46)/t18-,21?,22-,23?,24?,25-,26+,27-,28?,29+,30+,33-,34-,35-,36+,37-,38+/m1/s1