3-Acetoxylabda-8(20),13-dien-15-oic acid
PubChem CID: 70698221
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| Compound Synonyms | CHEBI:69968, 3-acetoxylabda-8(20),13-dien-15-oic acid, Q27138313 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 616.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E)-5-[(1S,4aR,8aR)-6-acetyloxy-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 | 5.3 |
| Is Pains | False |
| Molecular Formula | C22H34O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OMNJRQNCWHCCBZ-CJPMWSEESA-N |
| Fcsp3 | 0.7272727272727273 |
| Rotatable Bond Count | 6.0 |
| Compound Name | 3-Acetoxylabda-8(20),13-dien-15-oic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.246 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 362.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 362.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.036862 |
| Inchi | InChI=1S/C22H34O4/c1-14(13-20(24)25)7-9-17-15(2)8-10-18-21(4,5)19(26-16(3)23)11-12-22(17,18)6/h13,17-19H,2,7-12H2,1,3-6H3,(H,24,25)/b14-13+/t17-,18-,19?,22+/m0/s1 |
| Smiles | C/C(=C\C(=O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC(C2(C)C)OC(=O)C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Metasequoia Glyptostroboides (Plant) Rel Props:Source_db:cmaup_ingredients