[(2S,3S,4R,5S,6R)-4-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]-5-ethylsulfanyl-2-methyl-oxan-3-yl] benzoate

Systemtic Name: [(2S,3S,4R,5S,6R)-4-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]-5-ethylsulfanyl-2-methyl-oxan-3-yl] benzoate Openeye Name: [(2S,3S,4R,5S,6R)-4-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]-5-ethylsulfanyl-2-methyl-tetrahydropyran-3-yl] benzoate CAS Name: benzoic acid [(2S,3S,4R,5S,6R)-4-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]-5-(ethylthio)-2-methyl-3-oxanyl] ester IUPAC Name: [(2S,3S,4R,5S,6R)-4-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]-5-ethylsulfanyl-2-methyloxan-3-yl] benzoate Traditional Name: benzoic acid [(2S,3S,4R,5S,6R)-4-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]-5-(ethylthio)-2-methyl-tetrahydropyran-3-yl] ester Formula: C44H66O6S MolecularWeight: 723.05624

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Descriptors Computed from Structure

Canonical SMILES:

CCSC1C(C(C(OC1OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C)C)OC(=O)C6=CC=CC=C6)OC(=O)C

Isomeric SMILES

CCS[C@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C)C)OC(=O)C6=CC=CC=C6)OC(=O)C

InChI

InChI=1S/C44H66O6S/c1-9-51-40-39(48-30(6)45)38(50-41(46)31-16-11-10-12-17-31)29(5)47-42(40)49-33-22-24-43(7)32(26-33)18-19-34-36-21-20-35(28(4)15-13-14-27(2)3)44(36,8)25-23-37(34)43/h10-12,16-18,27-29,33-40,42H,9,13-15,19-26H2,1-8H3/t28-,29+,33+,34+,35-,36+,37+,38+,39-,40+,42+,43+,44-/m1/s1