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[(3S,8S,10R,12R,13S,14R,17S)-8,14,17-trihydroxy-3-[(2R,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-methyl-13-(2-oxopropyl)-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate

PubChem CID: 6325012

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Topological Polar Surface Area 287.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 76.0
Isotope Atom Count 0.0
Molecular Complexity 2070.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 24.0
Iupac Name [(3S,8S,10R,12R,13S,14R,17S)-8,14,17-trihydroxy-3-[(2R,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-methyl-13-(2-oxopropyl)-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
Prediction Hob 0.0
Xlogp 1.6
Molecular Formula C55H88O21
Prediction Swissadme 0.0
Inchi Key MNURTRJXIWQLLV-BSKXHWTLSA-N
Fcsp3 0.8909090909090909
Logs -3.914
Rotatable Bond Count 18.0
Logd 1.758
Compound Name [(3S,8S,10R,12R,13S,14R,17S)-8,14,17-trihydroxy-3-[(2R,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-methyl-13-(2-oxopropyl)-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 1084.58
Formal Charge 0.0
Monoisotopic Mass 1084.58
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 1085.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 25.0
Total Bond Stereocenter Count 1.0
Esol -6.4202856
Inchi InChI=1S/C55H88O21/c1-26(2)27(3)18-41(59)73-40-23-38-52(8)15-13-33(19-32(52)12-16-54(38,63)55(64)17-14-39(58)53(40,55)24-28(4)57)71-42-20-34(65-9)48(29(5)68-42)74-43-21-35(66-10)49(30(6)69-43)75-44-22-36(67-11)50(31(7)70-44)76-51-47(62)46(61)45(60)37(25-56)72-51/h12,18,26,29-31,33-40,42-51,56,58,60-64H,13-17,19-25H2,1-11H3/b27-18+/t29-,30-,31-,33+,34-,35-,36-,37-,38?,39+,40-,42+,43+,44+,45-,46+,47-,48+,49+,50+,51+,52+,53+,54+,55-/m1/s1
Smiles C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@@]3(C4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@]4(CC=C3C2)O)O)O)CC(=O)C)OC(=O)/C=C(\C)/C(C)C)C)OC)O[C@H]6C[C@H]([C@H]([C@H](O6)C)O[C@H]7C[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)OC
Nring 8.0
Defined Bond Stereocenter Count 1.0

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