4-[(3a,5a,5b,8,8,11a-hexamethyl-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)oxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-olate tetraethanoate

Systemtic Name: 4-[(3a,5a,5b,8,8,11a-hexamethyl-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)oxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-olate tetraethanoate Openeye Name: 3,5-dihydroxy-6-(hydroxymethyl)-4-[(1-isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)oxy]tetrahydropyran-2-olate tetraacetate CAS Name: 4-[[3a,5a,5b,8,8,11a-hexamethyl-1-(1-methylethenyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)-2-oxanolate tetraacetate IUPAC Name: 4-[(3a,5a,5b,8,8,11a-hexamethyl-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)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate tetraacetate Traditional Name: 3,5-dihydroxy-4-[(1-isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)oxy]-6-methylol-tetrahydropyran-2-olate tetraacetate Formula: C44H71O14-5 MolecularWeight: 824.02614

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Descriptors Computed from Structure

Canonical SMILES:

CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC6C(C(OC(C6O)[O-])CO)O)C)C.CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-]

Isomeric SMILES

CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC6C(C(OC(C6O)[O-])CO)O)C)C.CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-]

InChI

InChI=1S/C36H59O6.4C2H4O2/c1-20(2)21-11-14-33(5)17-18-35(7)22(27(21)33)9-10-25-34(6)15-13-26(32(3,4)24(34)12-16-36(25,35)8)42-30-28(38)23(19-37)41-31(40)29(30)39;4*1-2(3)4/h21-31,37-39H,1,9-19H2,2-8H3;4*1H3,(H,3,4)/q-1;;;;/p-4