(3Z)-3-[(2Z)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
PubChem CID: 71299657
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | MECHNRXZTMCUDQ-DQOHKZOFSA-N |
| Fcsp3 | 0.7142857142857143 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Compound Name | (3Z)-3-[(2Z)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.339 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.339 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 396.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3Z)-3-[(2Z)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 3.0 |
| Prediction Hob | 1.0 |
| Esol | -6.643885800000001 |
| Inchi | InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12-,24-13- |
| Smiles | CC(C)C(C)/C=C/C(C)C1CCC\2C1(CCC/C2=C/C=C\3/CC(CCC3=C)O)C |
| Xlogp | 7.4 |
| Defined Bond Stereocenter Count | 3.0 |
| Molecular Formula | C28H44O |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients