3-[(1S,2S,6S)-2-{2-[(1S,2R,3R)-2-(3-ethoxy-3-oxopropyl)-3-(2-hydroxypropan-2-yl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid
PubChem CID: 53355685
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| Compound Synonyms | CHEBI:67474, 3-[(1S,2S,6S)-2-{2-[(1S,2R,3R)-2-(3-ethoxy-3-oxopropyl)-3-(2-hydroxypropan-2-yl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid, 3-((1S,2S,6S)-2-(2-((1S,2R,3R)-2-(3-ethoxy-3-oxopropyl)-3-(2-hydroxypropan-2-yl)-2-methyl-6-methylidenecyclohexyl)ethyl)-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl)propanoate, 3-((1S,2S,6S)-2-(2-((1S,2R,3R)-2-(3-ethoxy-3-oxopropyl)-3-(2-hydroxypropan-2-yl)-2-methyl-6-methylidenecyclohexyl)ethyl)-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl)propanoic acid, 3-((1S,2S,6S)-2-(2-((1S,2R,3R)-2-(3-ethoxy-3-oxopropyl)-3-(2-hydroxypropan-2-yl)-2-methyl-6-methylidenecyclohexyl)ethyl)-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl)propanoic acid, 3-[(1S,2S,6S)-2-[2-[(1S,2R,3R)-2-(3-ethoxy-3-oxopropyl)-3-(2-hydroxypropan-2-yl)-2-methyl-6-methylidenecyclohexyl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid, 3-[(1S,2S,6S)-2-{2-[(1S,2R,3R)-2-(3-ethoxy-3-oxopropyl)-3-(2-hydroxypropan-2-yl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoate, CHEMBL1782103, Q27135942 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 899.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 3-[(1S,2S,6S)-2-[2-[(1S,2R,3R)-2-(3-ethoxy-3-oxopropyl)-3-(2-hydroxypropan-2-yl)-2-methyl-6-methylidenecyclohexyl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C32H52O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JYNTZOBOTQIVKY-GIRUYCOHSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.997 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.608 |
| Compound Name | 3-[(1S,2S,6S)-2-{2-[(1S,2R,3R)-2-(3-ethoxy-3-oxopropyl)-3-(2-hydroxypropan-2-yl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.381 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 516.799 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.280930600000001 |
| Inchi | InChI=1S/C32H52O5/c1-10-37-29(35)18-20-32(9)26(23(5)12-16-27(32)30(6,7)36)15-14-25-22(4)11-13-24(21(2)3)31(25,8)19-17-28(33)34/h11,24-27,36H,2,5,10,12-20H2,1,3-4,6-9H3,(H,33,34)/t24-,25-,26-,27-,31-,32+/m0/s1 |
| Smiles | CCOC(=O)CC[C@]1([C@@H](CCC(=C)[C@@H]1CC[C@H]2C(=CC[C@H]([C@]2(C)CCC(=O)O)C(=C)C)C)C(C)(C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Lansium (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Lansium Domesticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lansium Parasiticum (Plant) Rel Props:Reference: