16-Hydroxy-8(17),13-labdadien-15,16-olid-19-oic acid
PubChem CID: 14287153
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 16-Hydroxy-8(17),13-labdadien-15,16-olid-19-oic acid, 691009-85-5, 15-Hydroxypinusolidic acid, (1S,4aR,5S,8aR)-5-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid, (1S,4aR,5S,8aR)-5-(2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid, CHEMBL463691, HY-N8792, AKOS032962302, FS-8966, CS-0149078, 16-Hydroxy-8(17),13-labdadien-15,16-olid-19-Oate |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4aR,5S,8aR)-5-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GZTUAPFQPZVTGA-LTWMUGOISA-N |
| Fcsp3 | 0.7 |
| Logs | -3.421 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.03 |
| Compound Name | 16-Hydroxy-8(17),13-labdadien-15,16-olid-19-oic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7082218000000005 |
| Inchi | InChI=1S/C20H28O5/c1-12-5-8-15-19(2,9-4-10-20(15,3)18(23)24)14(12)7-6-13-11-16(21)25-17(13)22/h11,14-15,17,22H,1,4-10H2,2-3H3,(H,23,24)/t14-,15+,17?,19+,20-/m0/s1 |
| Smiles | C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CCC3=CC(=O)OC3O)(C)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Platycladus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all