Ent-kauran-16,17-diol
PubChem CID: 13816757
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| Compound Synonyms | Kauran-16,17-diol, Ent-kauran-16,17-diol, 16836-31-0, Kaurane-16,17-diol, (1S,4R,9R,10R,13S,14R)-14-(Hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol, Kauran-16,17-diol (ent-Kauran-16beta,17-diol), CHEMBL519108, HY-N7422, FS-7341, CS-0119447, (4aR,6aS,8R,9S,11aR,11bR)-8-(Hydroxymethyl)-4,4,11b-trimethyltetradecahydro-6a,9-methanocyclohepta[a]naphthalen-8-ol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 472.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4R,9R,10R,13S,14R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C20H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LCYWCTWYVKIBSA-ZYLYKIMZSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.718 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.271 |
| Compound Name | Ent-kauran-16,17-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 306.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 306.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.754938 |
| Inchi | InChI=1S/C20H34O2/c1-17(2)8-4-9-18(3)15(17)7-10-19-11-14(5-6-16(18)19)20(22,12-19)13-21/h14-16,21-22H,4-13H2,1-3H3/t14-,15+,16-,18+,19-,20-/m0/s1 |
| Smiles | C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@@H](C3)[C@](C4)(CO)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Constricta (Plant) Rel Props:Source_db:cmaup_ingredients