(1S,2R,5S,6R,9R,10R,13S,14S)-12-(hydroxymethyl)-2,6-dimethyl-9-propan-2-yltricyclo[8.4.0.05,14]tetradec-11-ene-1,13-diol
PubChem CID: 9797262
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 472.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2R,5S,6R,9R,10R,13S,14S)-12-(hydroxymethyl)-2,6-dimethyl-9-propan-2-yltricyclo[8.4.0.05,14]tetradec-11-ene-1,13-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C20H34O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WVVCBUGDSFLEHX-SBNBNJMHSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.806 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.835 |
| Compound Name | (1S,2R,5S,6R,9R,10R,13S,14S)-12-(hydroxymethyl)-2,6-dimethyl-9-propan-2-yltricyclo[8.4.0.05,14]tetradec-11-ene-1,13-diol |
| 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0384318 |
| Inchi | InChI=1S/C20H34O3/c1-11(2)15-7-5-12(3)16-8-6-13(4)20(23)17(15)9-14(10-21)19(22)18(16)20/h9,11-13,15-19,21-23H,5-8,10H2,1-4H3/t12-,13-,15-,16+,17+,18+,19-,20+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]([C@@H]2C=C([C@H]([C@@H]3[C@H]1CC[C@H]([C@]23O)C)O)CO)C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients