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

PubChem CID: 145948646

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Compound Synonyms CHEMBL4299315
Topological Polar Surface Area 314.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 86.0
Isotope Atom Count 0.0
Molecular Complexity 2390.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 29.0
Iupac Name [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-5-[(2R,4R,5S,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
Prediction Hob 0.0
Xlogp 2.5
Molecular Formula C62H100O24
Prediction Swissadme 0.0
Inchi Key SVKCWFDZGPCWRM-STPCYPFTSA-N
Fcsp3 0.9032258064516128
Logs -4.348
Rotatable Bond Count 20.0
Logd 2.738
Compound Name [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-5-[(2R,4R,5S,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 1228.66
Formal Charge 0.0
Monoisotopic Mass 1228.66
Hydrogen Bond Acceptor Count 24.0
Molecular Weight 1229.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 29.0
Total Bond Stereocenter Count 1.0
Esol -7.711339599999999
Inchi InChI=1S/C62H100O24/c1-29(2)30(3)21-45(65)82-44-27-43-58(9)17-16-37(22-36(58)15-18-61(43,70)62(71)20-19-60(69,35(8)64)59(44,62)10)80-46-23-38(72-11)53(31(4)76-46)83-47-24-39(73-12)54(32(5)77-47)84-48-25-40(74-13)55(33(6)78-48)85-49-26-41(75-14)56(34(7)79-49)86-57-52(68)51(67)50(66)42(28-63)81-57/h15,21,29,31-34,37-44,46-57,63,66-71H,16-20,22-28H2,1-14H3/b30-21+/t31-,32-,33-,34-,37+,38+,39-,40+,41+,42+,43-,44-,46+,47-,48+,49-,50+,51-,52+,53-,54+,55-,56-,57-,58+,59-,60-,61+,62-/m1/s1
Smiles C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@@](CC[C@@]5([C@@]4(CC=C3C2)O)O)(C(=O)C)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]8C[C@@H]([C@@H]([C@H](O8)C)O[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)CO)O)O)O)OC)OC)OC
Nring 9.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Cynanchum Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients
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