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

Systemtic Name: [(1S)-1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-3-[(2R,4S,5S,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-methoxy-6-methyl-3-oxidanyl-oxan-2-yl]oxy-4-methoxy-6-methyl-oxan-2-yl]oxy-6-methyl-4-oxidanyl-oxan-2-yl]oxy-10,13-dimethyl-14,17-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2-methylbutanoate Openeye Name: [(1S)-1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetoxy-14,17-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2-methylbutanoate CAS Name: 2-methylbutanoic acid [(1S)-1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-14,17-dihydroxy-3-[[(2R,4S,5S,6R)-4-hydroxy-5-[[(2S,4R,5R,6R)-5-[[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-4-methoxy-6-methyl-2-oxanyl]oxy]-6-methyl-2-oxanyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] ester IUPAC Name: [(1S)-1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-14,17-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2-methylbutanoate Traditional Name: 2-methylbutyric acid [(1S)-1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetoxy-14,17-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] ester Formula: C54H90O22 MolecularWeight: 1091.2792

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(=O)OC(C)C1(CCC2(C1(C(CC3C2CCC4C3(CCC(C4)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)OC)O)OC)O)C)OC(=O)C)C)O)O

Isomeric SMILES

CCC(C)C(=O)O[C@@H](C)[C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5C[C@@H]([C@@H]([C@H](O5)C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)O)OC)O)C)OC(=O)C)C)O)O

InChI

InChI=1S/C54H90O22/c1-12-24(2)48(62)70-28(6)53(63)17-18-54(64)32-14-13-30-19-31(15-16-51(30,8)33(32)20-37(52(53,54)9)71-29(7)56)72-38-21-34(57)44(25(3)67-38)74-39-22-35(65-10)45(26(4)68-39)75-50-43(61)47(66-11)46(27(5)69-50)76-49-42(60)41(59)40(58)36(23-55)73-49/h24-28,30-47,49-50,55,57-61,63-64H,12-23H2,1-11H3/t24?,25-,26-,27-,28+,30+,31+,32-,33+,34+,35-,36-,37-,38+,39+,40-,41+,42-,43-,44-,45-,46-,47-,49+,50+,51+,52-,53-,54+/m1/s1