methyl 3-[(1S,4R,5R,8S,9S,12R,13R)-5-[(Z,2R)-1,7-dihydroxy-6-methylhept-5-en-2-yl]-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate
PubChem CID: 156011918
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| Compound Synonyms | CHEMBL4638088 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 865.0 |
| 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-(2-hydroxypropan-2-yl)-4,8-dimethyl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C31H52O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FJGGEFKNPMEFGH-IZQGHWSXSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -4.31 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.819 |
| Compound Name | methyl 3-[(1S,4R,5R,8S,9S,12R,13R)-5-[(Z,2R)-1,7-dihydroxy-6-methylhept-5-en-2-yl]-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.381 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 504.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.017162400000003 |
| Inchi | InChI=1S/C31H52O5/c1-21(18-32)8-7-9-22(19-33)23-12-14-29(5)25-11-10-24(27(2,3)35)30(15-13-26(34)36-6)20-31(25,30)17-16-28(23,29)4/h8,22-25,32-33,35H,7,9-20H2,1-6H3/b21-8-/t22-,23+,24-,25-,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)(C)O)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