[(2S,3R,4S,5R)-2-[(3S,4S,5R,6S)-5-acetyloxy-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxidanyl-oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl] 4-methoxybenzoate

Systemtic Name: [(2S,3R,4S,5R)-2-[(3S,4S,5R,6S)-5-acetyloxy-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxidanyl-oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl] 4-methoxybenzoate Openeye Name: [(2S,3R,4S,5R)-2-[(3S,4S,5R,6S)-5-acetoxy-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-tetrahydropyran-3-yl] 4-methoxybenzoate CAS Name: 4-methoxybenzoic acid [(2S,3R,4S,5R)-2-[[(3S,4S,5R,6S)-5-acetyloxy-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-3-oxanyl]oxy]-4,5-dihydroxy-3-oxanyl] ester IUPAC Name: [(2S,3R,4S,5R)-2-[(3S,4S,5R,6S)-5-acetyloxy-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate Traditional Name: 4-methoxybenzoic acid [(2S,3R,4S,5R)-2-[(3S,4S,5R,6S)-5-acetoxy-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-tetrahydropyran-3-yl] ester Formula: C47H70O12 MolecularWeight: 827.0515

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(CO5)OC6C(C(C(CO6)O)O)OC(=O)C7=CC=C(C=C7)OC)O)OC(=O)C)C)C

Isomeric SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@H](CO5)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)OC(=O)C7=CC=C(C=C7)OC)O)OC(=O)C)C)C

InChI

InChI=1S/C47H70O12/c1-26(2)9-8-10-27(3)34-17-18-35-33-16-13-30-23-32(19-21-46(30,5)36(33)20-22-47(34,35)6)57-44-42(56-28(4)48)40(51)38(25-55-44)58-45-41(39(50)37(49)24-54-45)59-43(52)29-11-14-31(53-7)15-12-29/h11-15,26-27,32-42,44-45,49-51H,8-10,16-25H2,1-7H3/t27-,32+,33+,34-,35+,36+,37-,38+,39+,40+,41-,42-,44+,45+,46+,47-/m1/s1