(Z,4S)-5-[(1S,1aR,4aR,7R,7aS,7bS)-1,7-dimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]-2-methylpent-2-ene-1,4-diol
PubChem CID: 76335311
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| Compound Synonyms | CHEMBL3087766 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 480.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | n.a. |
| Iupac Name | (Z,4S)-5-[(1S,1aR,4aR,7R,7aS,7bS)-1,7-dimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]-2-methylpent-2-ene-1,4-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C20H32O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LEITVYJSJGMDBE-CKMZXADDSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.846 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.988 |
| Compound Name | (Z,4S)-5-[(1S,1aR,4aR,7R,7aS,7bS)-1,7-dimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]-2-methylpent-2-ene-1,4-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 304.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 304.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.065638799999999 |
| Inchi | InChI=1S/C20H32O2/c1-12(11-21)9-15(22)10-20(4)17-8-6-13(2)16-7-5-14(3)18(16)19(17)20/h9,14-19,21-22H,2,5-8,10-11H2,1,3-4H3/b12-9-/t14-,15-,16+,17-,18+,19-,20+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@H]1[C@H]3[C@H]([C@]3(C)C[C@@H](/C=C(/C)\CO)O)CCC2=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boswellia Carterii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all