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

Systemtic Name: 3-[[3a-(acetyloxymethyl)-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]oxy]-6-(hydroxymethyl)-4-oxidanyl-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-oxan-2-olate triethanoate Openeye Name: 3-[[3a-(acetoxymethyl)-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]oxy]-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-olate triacetate CAS Name: 3-[[3a-(acetyloxymethyl)-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]oxy]-4-hydroxy-6-(hydroxymethyl)-5-[[3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-oxanyl]oxy]-2-oxanolate triacetate IUPAC Name: 3-[[3a-(acetyloxymethyl)-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]oxy]-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-olate triacetate Traditional Name: 3-[[3a-(acetoxymethyl)-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]oxy]-4-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(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC6C(C(C(OC6[O-])CO)OC7C(C(C(C(O7)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O)C)COC(=O)C.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(C(OC6[O-])CO)OC7C(C(C(C(O7)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O)C)COC(=O)C.CC(=O)[O-].CC(=O)[O-].CC(=O)[O-]

InChI

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