12S,13R-dihydroxylabda-8(17),14-dien-19-oic acid
PubChem CID: 70698244
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| Compound Synonyms | CHEBI:69970, 12S,13R-dihydroxylabda-8(17),14-dien-19-oic acid, Q27138315 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 542.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4aR,5S,8aR)-5-[(2S,3R)-2,3-dihydroxy-3-methylpent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GGPPLWSUIOWFBI-YDMLNEHTSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.725 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.665 |
| Compound Name | 12S,13R-dihydroxylabda-8(17),14-dien-19-oic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6499264 |
| Inchi | InChI=1S/C20H32O4/c1-6-20(5,24)16(21)12-14-13(2)8-9-15-18(14,3)10-7-11-19(15,4)17(22)23/h6,14-16,21,24H,1-2,7-12H2,3-5H3,(H,22,23)/t14-,15+,16-,18+,19-,20+/m0/s1 |
| Smiles | C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2C[C@@H]([C@@](C)(C=C)O)O)(C)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Metasequoia Glyptostroboides (Plant) Rel Props:Source_db:cmaup_ingredients