(1R,3E,7E,11S,12S,14S)-14-Hydroxy-3,7,18-Dolabellatriene
PubChem CID: 51040050
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| Compound Synonyms | (1R,3E,7E,11S,12S,14S)-14-Hydroxy-3,7,18-dolabellatriene, (1S,3S,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta(11)annulen-3-ol, (1S,3S,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-ol, Q27138289 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,3S,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C20H32O |
| Prediction Swissadme | 0.0 |
| Inchi Key | YUHFWLZIGAFAIH-VFIQHPSTSA-N |
| Fcsp3 | 0.7 |
| Logs | -5.135 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.704 |
| Compound Name | (1R,3E,7E,11S,12S,14S)-14-Hydroxy-3,7,18-Dolabellatriene |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.762945 |
| Inchi | InChI=1S/C20H32O/c1-14(2)17-13-19(21)20(5)12-11-16(4)8-6-7-15(3)9-10-18(17)20/h7,11,17-19,21H,1,6,8-10,12-13H2,2-5H3/b15-7+,16-11+/t17-,18+,19+,20-/m1/s1 |
| Smiles | C/C/1=C\CC/C(=C/C[C@@]2([C@@H](CC1)[C@H](C[C@@H]2O)C(=C)C)C)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Densiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Polygonatum Kingianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all