(1S,3R,5R,7S,10S,11E)-1,10-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-diene-2,13-dione
PubChem CID: 101346289
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL20885204 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 671.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,3R,5R,7S,10S,11E)-1,10-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-diene-2,13-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FBVWSXCVYVNYII-XPKHVHIMSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.969 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.408 |
| Compound Name | (1S,3R,5R,7S,10S,11E)-1,10-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-diene-2,13-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3879784000000006 |
| Inchi | InChI=1S/C20H28O4/c1-11-8-14-13(18(14,3)4)6-7-19(5,23)10-15-16(21)12(2)9-20(15,24)17(11)22/h9-11,13-14,23-24H,6-8H2,1-5H3/b15-10-/t11-,13+,14-,19+,20+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@@H](C2(C)C)CC[C@](/C=C\3/C(=O)C(=C[C@]3(C1=O)O)C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients