methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E,3S,6R)-6-[(3S,9S,10R,13R,14R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethyl-hept-4-en-2-yl]oxy-oxane-2-carboxylate

Systemtic Name: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E,3S,6R)-6-[(3S,9S,10R,13R,14R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethyl-hept-4-en-2-yl]oxy-oxane-2-carboxylate Openeye Name: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetoxy-6-[(E,2S,5R)-5-[(3S,9S,10R,13R,14R,17R)-3-acetoxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,2-trimethyl-hex-3-enoxy]tetrahydropyran-2-carboxylate CAS Name: (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E,3S,6R)-6-[(3S,9S,10R,13R,14R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-4-en-2-yl]oxy-2-oxanecarboxylic acid methyl ester IUPAC Name: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E,3S,6R)-6-[(3S,9S,10R,13R,14R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-4-en-2-yl]oxyoxane-2-carboxylate Traditional Name: (2S,3S,4S,5R,6S)-3,4,5-triacetoxy-6-[(E,2S,5R)-5-[(3S,9S,10R,13R,14R,17R)-3-acetoxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,2-trimethyl-hex-3-enoxy]tetrahydropyran-2-carboxylic acid methyl ester Formula: C43H62O12 MolecularWeight: 770.94518

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Descriptors Computed from Structure

Canonical SMILES:

CC(C=CC(C)C(C)(C)OC1C(C(C(C(O1)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)C2CCC3C2(CCC4C3=CC=C5C4(CCC(C5)OC(=O)C)C)C

Isomeric SMILES

C[C@H](/C=C/[C@H](C)C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4C3=CC=C5[C@@]4(CC[C@@H](C5)OC(=O)C)C)C

InChI

InChI=1S/C43H62O12/c1-23(32-16-17-33-31-15-14-29-22-30(50-25(3)44)18-20-42(29,9)34(31)19-21-43(32,33)10)12-13-24(2)41(7,8)55-40-38(53-28(6)47)36(52-27(5)46)35(51-26(4)45)37(54-40)39(48)49-11/h12-15,23-24,30,32-38,40H,16-22H2,1-11H3/b13-12+/t23-,24+,30+,32-,33+,34+,35+,36+,37+,38-,40+,42+,43-/m1/s1