1R,11S-dihydroxy-8R,13R-epoxylabd-14-ene
PubChem CID: 45267532
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| Compound Synonyms | CHEMBL559481, 1R,11S-dihydroxy-8R,13R-epoxylabd-14-ene, (1S,3R,4aR,6aS,10R,10aS,10bS)-3,4a,7,7,10a-pentamethyl-3-vinyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-1,10-diol |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 501.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,3R,4aR,6aS,10R,10aS,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-1,10-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C20H34O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PZRIIRZYKYWTJV-BGMRAPHESA-N |
| Fcsp3 | 0.9 |
| Logs | -4.343 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.168 |
| Compound Name | 1R,11S-dihydroxy-8R,13R-epoxylabd-14-ene |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9280318 |
| Inchi | InChI=1S/C20H34O3/c1-7-18(4)12-13(21)16-19(5,23-18)11-8-14-17(2,3)10-9-15(22)20(14,16)6/h7,13-16,21-22H,1,8-12H2,2-6H3/t13-,14-,15+,16-,18-,19+,20+/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1[C@H](C[C@](O2)(C)C=C)O)([C@@H](CCC3(C)C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plectranthus Ernstii (Plant) Rel Props:Source_db:npass_chem_all