Cembrene
PubChem CID: 6430770
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| Compound Synonyms | Cembrene, Thunbergen, (+)-Thunbergen, (S,1E,3Z,6E,10E)-14-Isopropyl-3,7,11-trimethylcyclotetradeca-1,3,6,10-tetraene, 1,3,6,10-Cyclotetradecatetraene, 3,7,11-trimethyl-14-(1-methylethyl)-, (1E,3Z,6E,10E,14S)-, (1S,2E,7E,11E)-2,4(18),7,11-Cembratraene, 1,3,6,10-Cyclotetradecatetraene, 14-isopropyl-3,7,11-trimethyl-, (+)-, CHEBI:29550, DMHADBQKVWXPPM-HPKGDXISSA-N, 1898-13-1, LMPR0104190002, Q27110141 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 402.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1E,3Z,6E,10E)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene |
| Prediction Hob | 1.0 |
| Xlogp | 6.0 |
| Molecular Formula | C20H32 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DMHADBQKVWXPPM-HPKGDXISSA-N |
| Fcsp3 | 0.6 |
| Logs | -6.379 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.57 |
| Compound Name | Cembrene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.25 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.25 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 272.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -5.2685512 |
| Inchi | InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12+,17-8+,18-10-,19-11+ |
| Smiles | C/C/1=C\CC/C(=C/C/C=C(\C=C\C(CC1)C(C)C)/C)/C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boswellia Carterii (Plant) Rel Props:Source_db:cmaup_ingredients