[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1-oxidanyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-oxan-2-yl]methyl ethanoate

Systemtic Name: [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1-oxidanyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-oxan-2-yl]methyl ethanoate Openeye Name: [(2R,3R,4S,5R,6R)-4,5-diacetoxy-6-[[(1S,3R,9S,10R,13R,14R,17R)-17-[(1R)-1,5-dimethylhexyl]-1-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl acetate CAS Name: acetic acid [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(1S,3R,9S,10R,13R,14R,17R)-1-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-oxanyl]oxy]-2-oxanyl]methyl ester IUPAC Name: [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(1S,3R,9S,10R,13R,14R,17R)-1-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate Traditional Name: acetic acid [(2R,3R,4S,5R,6R)-4,5-diacetoxy-6-[[(1S,3R,9S,10R,13R,14R,17R)-17-[(1R)-1,5-dimethylhexyl]-1-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl ester Formula: C53H78O19 MolecularWeight: 1019.17502

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCC(C)C1CCC2C1(CCC3C2=CC=C4C3(C(CC(C4)OC5C(C(C(C(O5)COC(=O)C)OC6C(C(C(C(O6)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O)C)C

Isomeric SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3([C@H](C[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O)C)C

InChI

InChI=1S/C53H78O19/c1-26(2)14-13-15-27(3)38-18-19-39-37-17-16-35-22-36(23-43(61)53(35,12)40(37)20-21-52(38,39)11)69-50-48(67-33(9)59)47(66-32(8)58)45(42(70-50)25-63-29(5)55)72-51-49(68-34(10)60)46(65-31(7)57)44(64-30(6)56)41(71-51)24-62-28(4)54/h16-17,26-27,36,38-51,61H,13-15,18-25H2,1-12H3/t27-,36-,38-,39+,40+,41-,42-,43+,44-,45-,46+,47+,48-,49-,50-,51+,52-,53+/m1/s1