(3S,3aS,4R,7S,7aS)-7-bromo-3-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
PubChem CID: 23426422
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,3aS,4R,7S,7aS)-7-bromo-3-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol |
| Prediction Hob | 1.0 |
| Xlogp | 6.3 |
| Molecular Formula | C20H33BrO |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZXWHFWJXLBFYEO-QQANFURWSA-N |
| Fcsp3 | 0.8 |
| Logs | -6.232 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.608 |
| Compound Name | (3S,3aS,4R,7S,7aS)-7-bromo-3-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.171 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.171 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 369.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.8351994 |
| Inchi | InChI=1S/C20H33BrO/c1-14(2)7-6-8-15(3)13-16-9-11-19(4)17(21)10-12-20(5,22)18(16)19/h7,13,16-18,22H,6,8-12H2,1-5H3/b15-13+/t16-,17-,18-,19+,20+/m0/s1 |
| Smiles | CC(=CCC/C(=C/[C@@H]1CC[C@]2([C@H]1[C@](CC[C@@H]2Br)(C)O)C)/C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erigeron Annuus (Plant) Rel Props:Source_db:cmaup_ingredients