[2-[3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxidanylidene-heptan-2-yl]-3,17-bis(oxidanyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-oxidanyl-oxan-4-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl] 2-(4-methoxyphenyl)ethanoate

Systemtic Name: [2-[3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxidanylidene-heptan-2-yl]-3,17-bis(oxidanyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-oxidanyl-oxan-4-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl] 2-(4-methoxyphenyl)ethanoate Openeye Name: [2-[3-acetoxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-[(1S)-1,5-dimethyl-2-oxo-hexyl]-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-tetrahydropyran-4-yl]oxy-4,5-dihydroxy-tetrahydropyran-3-yl] 2-(4-methoxyphenyl)acetate CAS Name: 2-(4-methoxyphenyl)acetic acid [2-[[3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-4-oxanyl]oxy]-4,5-dihydroxy-3-oxanyl] ester IUPAC Name: [2-[3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 2-(4-methoxyphenyl)acetate Traditional Name: 2-(4-methoxyphenyl)acetic acid [2-[3-acetoxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-17-[(1S)-2-keto-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-tetrahydropyran-4-yl]oxy-4,5-dihydroxy-tetrahydropyran-3-yl] ester Formula: C48H70O15 MolecularWeight: 887.0604

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCC(=O)C(C)C1(C(CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)OC5C(C(C(CO5)O)OC6C(C(C(CO6)O)O)OC(=O)CC7=CC=C(C=C7)OC)OC(=O)C)O

Isomeric SMILES

C[C@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)OC5C(C(C(CO5)O)OC6C(C(C(CO6)O)O)OC(=O)CC7=CC=C(C=C7)OC)OC(=O)C)O

InChI

InChI=1S/C48H70O15/c1-25(2)8-15-35(51)26(3)48(56)38(22-34-32-14-11-29-21-30(50)16-18-46(29,5)33(32)17-19-47(34,48)6)61-45-43(60-27(4)49)41(37(53)24-59-45)63-44-42(40(55)36(52)23-58-44)62-39(54)20-28-9-12-31(57-7)13-10-28/h9-13,25-26,30,32-34,36-38,40-45,50,52-53,55-56H,8,14-24H2,1-7H3/t26-,30+,32-,33+,34+,36?,37?,38+,40?,41?,42?,43?,44?,45?,46+,47+,48-/m1/s1