(2R,3Z)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]butane-1,2,4-triol
PubChem CID: 71578896
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| Compound Synonyms | CHEMBL2333384 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 466.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R,3Z)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]butane-1,2,4-triol |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C20H34O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QJBFATPMWCHROY-XYNBGEFLSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.2 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.984 |
| Compound Name | (2R,3Z)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]butane-1,2,4-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 322.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7963318 |
| Inchi | InChI=1S/C20H34O3/c1-14-6-9-18-19(2,3)10-5-11-20(18,4)16(14)8-7-15(12-21)17(23)13-22/h7,16-18,21-23H,1,5-6,8-13H2,2-4H3/b15-7-/t16-,17-,18-,20+/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C/C=C(/CO)\[C@H](CO)O)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Kravanh (Plant) Rel Props:Source_db:npass_chem_all