4-(3a-carboxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)-3,4,6-tris(oxidanyl)-5-[3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxane-2-carboxylic acid

Systemtic Name: 4-(3a-carboxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)-3,4,6-tris(oxidanyl)-5-[3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxane-2-carboxylic acid Openeye Name: 4-(3a-carboxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)-3,4,6-trihydroxy-5-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-tetrahydropyran-2-carboxylic acid CAS Name: 4-[3a-carboxy-5a,5b,8,8,11a-pentamethyl-1-(1-methylethenyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-3,4,6-trihydroxy-5-[(3,4,5-trihydroxy-2-oxanyl)oxy]-2-oxanecarboxylic acid IUPAC Name: 4-(3a-carboxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)-3,4,6-trihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid Traditional Name: 4-(3a-carboxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)-3,4,6-trihydroxy-5-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-tetrahydropyran-2-carboxylic acid Formula: C41H64O13 MolecularWeight: 764.93906

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Descriptors Computed from Structure

Canonical SMILES:

CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)C6(C(C(OC(C6OC7C(C(C(CO7)O)O)O)O)C(=O)O)O)O)C)C(=O)O

Isomeric SMILES

CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)C6(C(C(OC(C6OC7C(C(C(CO7)O)O)O)O)C(=O)O)O)O)C)C(=O)O

InChI

InChI=1S/C41H64O13/c1-19(2)20-10-15-40(35(49)50)17-16-38(6)21(26(20)40)8-9-25-37(5)13-11-24(36(3,4)23(37)12-14-39(25,38)7)41(51)30(45)29(32(46)47)53-33(48)31(41)54-34-28(44)27(43)22(42)18-52-34/h20-31,33-34,42-45,48,51H,1,8-18H2,2-7H3,(H,46,47)(H,49,50)