[(2R,3R,4aR,5S,8aR)-3-hydroxy-1,1,4a-trimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
PubChem CID: 10936926
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| Compound Synonyms | CHEMBL468243 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 586.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R,4aR,5S,8aR)-3-hydroxy-1,1,4a-trimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Is Pains | False |
| Molecular Formula | C22H34O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LKMOGVWLLWEGRV-PPOUEPODSA-N |
| Fcsp3 | 0.6818181818181818 |
| Rotatable Bond Count | 5.0 |
| Compound Name | [(2R,3R,4aR,5S,8aR)-3-hydroxy-1,1,4a-trimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.251 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 346.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.9721682000000005 |
| Inchi | InChI=1S/C22H34O3/c1-8-14(2)9-11-17-15(3)10-12-19-21(5,6)20(25-16(4)23)18(24)13-22(17,19)7/h8-9,17-20,24H,1,3,10-13H2,2,4-7H3/b14-9+/t17-,18+,19-,20-,22+/m0/s1 |
| Smiles | C/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@@]1(C[C@H]([C@@H](C2(C)C)OC(=O)C)O)C)/C=C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plectranthus Fruticosus (Plant) Rel Props:Source_db:cmaup_ingredients