(1S,4S,6S,9S,10R,12S,13S)-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol
PubChem CID: 44423991
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| Compound Synonyms | CHEMBL390551 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4S,6S,9S,10R,12S,13S)-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C20H32O |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHYUVBXKRVZLON-ZQOAZQHUSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.978 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.235 |
| Compound Name | (1S,4S,6S,9S,10R,12S,13S)-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.245 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.245 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 288.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.118745 |
| Inchi | InChI=1S/C20H32O/c1-17(2)14-5-8-20-10-13-12(19(13,4)11-20)9-15(20)18(14,3)7-6-16(17)21/h12-16,21H,5-11H2,1-4H3/t12-,13?,14+,15-,16-,18+,19-,20-/m0/s1 |
| Smiles | C[C@@]12CC[C@@H](C([C@H]1CC[C@]34[C@H]2C[C@H]5C(C3)[C@]5(C4)C)(C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Zambesicus (Plant) Rel Props:Source_db:cmaup_ingredients