(13R)-13-Hydroxy-1(10),14-Ent-Halimadien-18-Oic Acid
PubChem CID: 637420
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| Compound Synonyms | (13R)-13-Hydroxy-1(10),14-ent-halimadien-18-oic acid, (1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid, 1-naphthalenecarboxylic acid, 1,2,3,5,6,7,8,8a-octahydro-5-[(3R)-3-hydroxy-3-methyl-4-pentenyl]-1,5,6-trimethyl-, (1S,5S,6R,8aS)-, 5-(3-Hydroxy-3-methyl-pent-4-enyl)-1,5,6-trimethyl-1,2,3,5,6,7,8,8a-octahydro-naphthalene-1-carboxylic acid, rel-(1R,5R,6S,8aR)-5-[(3S)-3-hydroxy-3-methylpent-4-en-1-yl]-1,5,6-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid, (1S,5S,6R,8aS)-5-((3R)-3-hydroxy-3-methylpent-4-enyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid, 1-naphthalenecarboxylic acid, 1,2,3,5,6,7,8,8a-octahydro-5-((3R)-3-hydroxy-3-methyl-4-pentenyl)-1,5,6-trimethyl-, (1S,5S,6R,8aS)-, rel-(1R,5R,6S,8aR)-5-((3S)-3-hydroxy-3-methylpent-4-en-1-yl)-1,5,6-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid, 13-HH CPD, CHEMBL508851 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 523.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C20H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LRUXWKFVLKWKRF-KXAOQFNBSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.922 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.411 |
| Compound Name | (13R)-13-Hydroxy-1(10),14-Ent-Halimadien-18-Oic Acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.092532599999999 |
| Inchi | InChI=1S/C20H32O3/c1-6-18(3,23)12-13-19(4)14(2)9-10-16-15(19)8-7-11-20(16,5)17(21)22/h6,8,14,16,23H,1,7,9-13H2,2-5H3,(H,21,22)/t14-,16+,18+,19+,20+/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2C(=CCC[C@]2(C)C(=O)O)[C@@]1(C)CC[C@](C)(C=C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hymenaea Courbaril (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hymenaea Oblongifolia (Plant) Rel Props:Reference: