(3R,4aR,5S,6R,8aS)-6-(benzoyloxymethyl)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
PubChem CID: 54581350
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| Compound Synonyms | CHEMBL1774387 |
|---|---|
| Topological Polar Surface Area | 97.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 756.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,4aR,5S,6R,8aS)-6-(benzoyloxymethyl)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C27H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KRLNRFUNUIQBKJ-BSMIGITPSA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -4.507 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.209 |
| Compound Name | (3R,4aR,5S,6R,8aS)-6-(benzoyloxymethyl)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.615258066666667 |
| Inchi | InChI=1S/C27H32O6/c1-26(11-8-18-10-13-32-16-18)20(17-33-25(31)19-6-4-3-5-7-19)9-12-27(2)22(24(29)30)14-21(28)15-23(26)27/h3-7,10,13-14,16,20-21,23,28H,8-9,11-12,15,17H2,1-2H3,(H,29,30)/t20-,21-,23+,26+,27+/m0/s1 |
| Smiles | C[C@]12CC[C@H]([C@@]([C@H]1C[C@H](C=C2C(=O)O)O)(C)CCC3=COC=C3)COC(=O)C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dodonaea Polyandra (Plant) Rel Props:Source_db:cmaup_ingredients