methyl 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(Z,2R)-1,7-dihydroxy-6-methylhept-5-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate
PubChem CID: 156018936
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| Compound Synonyms | CHEMBL4644418 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 862.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(Z,2R)-1,7-dihydroxy-6-methylhept-5-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.5 |
| Molecular Formula | C31H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RBNIIYHAQIYTNT-YRUHVZQTSA-N |
| Fcsp3 | 0.8387096774193549 |
| Logs | -5.045 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.126 |
| Compound Name | methyl 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(Z,2R)-1,7-dihydroxy-6-methylhept-5-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.863069400000002 |
| Inchi | InChI=1S/C31H50O4/c1-21(2)24-10-11-26-29(5)14-12-25(23(19-33)9-7-8-22(3)18-32)28(29,4)16-17-31(26)20-30(24,31)15-13-27(34)35-6/h8,23-26,32-33H,1,7,9-20H2,2-6H3/b22-8-/t23-,24-,25+,26-,28+,29-,30+,31-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@H]2[C@@]3(CC[C@@H]([C@]3(CC[C@@]24[C@@]1(C4)CCC(=O)OC)C)[C@@H](CC/C=C(/C)\CO)CO)C |
| 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