4-[(11-acetyloxy-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-3a-yl)methoxy]-6-(hydroxymethyl)-3-oxidanyl-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-oxan-2-olate triethanoate

Systemtic Name: 4-[(11-acetyloxy-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-3a-yl)methoxy]-6-(hydroxymethyl)-3-oxidanyl-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-oxan-2-olate triethanoate Openeye Name: 4-[(11-acetoxy-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-3a-yl)methoxy]-3-hydroxy-6-(hydroxymethyl)-5-[3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-olate triacetate CAS Name: 4-[[11-acetyloxy-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-3a-yl]methoxy]-3-hydroxy-6-(hydroxymethyl)-5-[[3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-oxanyl]oxy]-2-oxanolate triacetate IUPAC Name: 4-[(11-acetyloxy-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-3a-yl)methoxy]-3-hydroxy-6-(hydroxymethyl)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-olate triacetate Traditional Name: 4-[(11-acetoxy-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-3a-yl)methoxy]-3-hydroxy-6-methylol-5-[3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-olate triacetate Formula: C58H88O23-4 MolecularWeight: 1153.30552

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Descriptors Computed from Structure

Canonical SMILES:

CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(CCC5(C)C)OC(=O)C)C)C)COC6C(C(OC(C6OC7C(C(C(C(O7)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)CO)[O-])O.CC(=O)[O-].CC(=O)[O-].CC(=O)[O-]

Isomeric SMILES

CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(CCC5(C)C)OC(=O)C)C)C)COC6C(C(OC(C6OC7C(C(C(C(O7)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)CO)[O-])O.CC(=O)[O-].CC(=O)[O-].CC(=O)[O-]

InChI

InChI=1S/C52H79O17.3C2H4O2/c1-26(2)32-15-20-52(22-21-49(10)33(39(32)52)13-14-37-50(49,11)19-16-36-48(8,9)18-17-38(51(36,37)12)63-28(4)55)25-62-43-40(59)46(60)67-34(23-53)41(43)69-47-45(66-31(7)58)44(65-30(6)57)42(64-29(5)56)35(68-47)24-61-27(3)54;3*1-2(3)4/h32-47,53,59H,1,13-25H2,2-12H3;3*1H3,(H,3,4)/q-1;;;/p-3