3-[(1R,2R,6S)-2-[2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-1-methyl-6-prop-1-en-2-ylcyclohexyl]propanoic acid
PubChem CID: 145967038
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| Compound Synonyms | CHEMBL4208674 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 777.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 3-[(1R,2R,6S)-2-[2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-1-methyl-6-prop-1-en-2-ylcyclohexyl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 7.7 |
| Molecular Formula | C29H46O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FOBAEMCLJNDEIO-ZUBOBIFPSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -5.361 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.973 |
| Compound Name | 3-[(1R,2R,6S)-2-[2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-1-methyl-6-prop-1-en-2-ylcyclohexyl]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 442.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.998840800000002 |
| Inchi | InChI=1S/C29H46O3/c1-19(2)22-10-8-9-21(28(22,6)18-16-26(31)32)12-13-23-20(3)11-14-24-27(4,5)25(30)15-17-29(23,24)7/h21-24H,1,3,8-18H2,2,4-7H3,(H,31,32)/t21-,22+,23+,24+,28-,29-/m1/s1 |
| Smiles | CC(=C)[C@@H]1CCC[C@@H]([C@@]1(C)CCC(=O)O)CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CCC(=O)C3(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lansium Domesticum (Plant) Rel Props:Source_db:cmaup_ingredients