(1R,3R,4R,6S,8S,10S,13R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6-triol
PubChem CID: 155517803
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4445517 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 609.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,3R,4R,6S,8S,10S,13R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6-triol |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TUCIUEMZNGHIDX-OPBOGHROSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.191 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.39 |
| Compound Name | (1R,3R,4R,6S,8S,10S,13R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4965272000000005 |
| Inchi | InChI=1S/C20H30O4/c1-11-14-5-4-12-7-19(14,8-13(12)10-21)9-17(23)20(24)15(11)6-16(22)18(20,2)3/h8,12,14-17,21-24H,1,4-7,9-10H2,2-3H3/t12-,14+,15+,16+,17-,19+,20+/m1/s1 |
| Smiles | CC1([C@H](C[C@@H]2[C@@]1([C@@H](C[C@@]34C[C@@H](CC[C@H]3C2=C)C(=C4)CO)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pieris Japonica (Plant) Rel Props:Source_db:cmaup_ingredients