(1R,6R,8R,11R,12R,15R,16R)-15-[(2R,5S)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,16-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[9.7.0.03,8.012,16]octadec-3-ene-12-carboxylic acid
PubChem CID: 137639927
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| Compound Synonyms | CHEMBL4072519 |
|---|---|
| Topological Polar Surface Area | 256.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (1R,6R,8R,11R,12R,15R,16R)-15-[(2R,5S)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,16-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[9.7.0.03,8.012,16]octadec-3-ene-12-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C42H70O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GQOJIADSORCOAS-NZNJWPANSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -2.431 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.959 |
| Compound Name | (1R,6R,8R,11R,12R,15R,16R)-15-[(2R,5S)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,16-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[9.7.0.03,8.012,16]octadec-3-ene-12-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 814.471 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 814.471 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 815.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.587843400000002 |
| Inchi | InChI=1S/C42H70O15/c1-20(7-11-29(40(4,5)53)57-37-35(50)33(48)31(46)27(19-44)55-37)23-14-16-42(38(51)52)25-10-9-24-21(17-22(25)13-15-41(23,42)6)8-12-28(39(24,2)3)56-36-34(49)32(47)30(45)26(18-43)54-36/h8,20,22-37,43-50,53H,7,9-19H2,1-6H3,(H,51,52)/t20-,22-,23-,24-,25-,26-,27-,28-,29+,30-,31-,32+,33+,34-,35-,36+,37+,41-,42+/m1/s1 |
| Smiles | C[C@H](CC[C@@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H]2CC[C@@]3([C@@]2(CC[C@H]4[C@H]3CC[C@@H]5C(=CC[C@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C4)C)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lyonia Ovalifolia (Plant) Rel Props:Source_db:cmaup_ingredients