(4R)-5-acetyloxy-4-[(1S,4R,5R,8S,9S,12S,13R)-13-(2-carboxyethyl)-4,8-dimethyl-12-prop-1-en-2-yl-5-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]pentanoic acid
PubChem CID: 118713835
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| Compound Synonyms | CHEMBL3331548, BDBM50044114 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 911.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4R)-5-acetyloxy-4-[(1S,4R,5R,8S,9S,12S,13R)-13-(2-carboxyethyl)-4,8-dimethyl-12-prop-1-en-2-yl-5-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]pentanoic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT1137 |
| Xlogp | 6.5 |
| Molecular Formula | C29H44O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OURNHZVRWZBKRE-PRLFLBGXSA-N |
| Fcsp3 | 0.8275862068965517 |
| Logs | -3.626 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.15 |
| Compound Name | (4R)-5-acetyloxy-4-[(1S,4R,5R,8S,9S,12S,13R)-13-(2-carboxyethyl)-4,8-dimethyl-12-prop-1-en-2-yl-5-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]pentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 488.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.263923000000002 |
| Inchi | InChI=1S/C29H44O6/c1-18(2)21-7-8-23-27(5)12-10-22(20(6-9-24(31)32)16-35-19(3)30)26(27,4)14-15-29(23)17-28(21,29)13-11-25(33)34/h20-23H,1,6-17H2,2-5H3,(H,31,32)(H,33,34)/t20-,21-,22+,23-,26+,27-,28+,29-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@H]2[C@@]3(CC[C@@H]([C@]3(CC[C@@]24[C@@]1(C4)CCC(=O)O)C)[C@@H](CCC(=O)O)COC(=O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lithocarpus Polystachyus (Plant) Rel Props:Source_db:cmaup_ingredients