methyl 3-[(1S,4R,5R,8S,9S,12R,13R)-5-[(Z,2R)-1,7-dihydroxy-6-methylhept-5-en-2-yl]-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate
PubChem CID: 156016745
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| Compound Synonyms | CHEMBL4642655 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 880.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl 3-[(1S,4R,5R,8S,9S,12R,13R)-5-[(Z,2R)-1,7-dihydroxy-6-methylhept-5-en-2-yl]-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C31H50O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GALQSFPWKVDISZ-HFYCWWMMSA-N |
| Fcsp3 | 0.8387096774193549 |
| Logs | -4.566 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.663 |
| Compound Name | methyl 3-[(1S,4R,5R,8S,9S,12R,13R)-5-[(Z,2R)-1,7-dihydroxy-6-methylhept-5-en-2-yl]-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 502.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.108763200000003 |
| Inchi | InChI=1S/C31H50O5/c1-21(17-32)7-6-8-23(19-34)25-11-13-29(4)26-10-9-24(22(2)18-33)30(14-12-27(35)36-5)20-31(26,30)16-15-28(25,29)3/h7,23-26,32-34H,2,6,8-20H2,1,3-5H3/b21-7-/t23-,24-,25+,26-,28+,29-,30+,31-/m0/s1 |
| Smiles | C/C(=C/CC[C@@H](CO)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]([C@]3(C4)CCC(=O)OC)C(=C)CO)C)C)/CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients