3-[(1S,4aR,5S,6S,8aR)-5-[(2,5-dihydroxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid
PubChem CID: 11058506
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 94.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 633.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[(1S,4aR,5S,6S,8aR)-5-[(2,5-dihydroxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C24H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IESMSRWXTOAEGD-FPEWTVHFSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.591 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.427 |
| Compound Name | 3-[(1S,4aR,5S,6S,8aR)-5-[(2,5-dihydroxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 402.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1512956482758625 |
| Inchi | InChI=1S/C24H34O5/c1-14-11-17(25)12-16(22(14)29)13-24(4)15(2)9-10-23(3)18(5-8-21(27)28)19(26)6-7-20(23)24/h11-12,15,18,20,25,29H,5-10,13H2,1-4H3,(H,27,28)/t15-,18+,20-,23-,24-/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@@H]([C@@]1(C)CC3=C(C(=CC(=C3)O)C)O)CCC(=O)[C@H]2CCC(=O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catunaregam Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients