3-Hydroxylabda-8(20),13-dien-15-oic acid
PubChem CID: 70698286
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| Compound Synonyms | CHEBI:69967, 3-hydroxylabda-8(20),13-dien-15-oic acid, Q27138312 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 517.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E)-5-[(1S,4aR,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Is Pains | False |
| Molecular Formula | C20H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LNWOKEZJIRLIDO-JDWPPCOPSA-N |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 3-Hydroxylabda-8(20),13-dien-15-oic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.5491326 |
| Inchi | InChI=1S/C20H32O3/c1-13(12-18(22)23)6-8-15-14(2)7-9-16-19(3,4)17(21)10-11-20(15,16)5/h12,15-17,21H,2,6-11H2,1,3-5H3,(H,22,23)/b13-12+/t15-,16-,17?,20+/m0/s1 |
| Smiles | C/C(=C\C(=O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC(C2(C)C)O)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Metasequoia Glyptostroboides (Plant) Rel Props:Source_db:cmaup_ingredients