3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(3R,6S)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
PubChem CID: 101914702
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| Compound Synonyms | CHEMBL3331551 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | MAITVHFALUQPDB-WXIGGWTCSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Compound Name | 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(3R,6S)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 864.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(3R,6S)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -6.873002000000002 |
| Inchi | InChI=1S/C30H48O4/c1-19(2)21-8-9-23-28(6)13-11-22(20-7-10-24(34-17-20)26(3,4)33)27(28,5)15-16-30(23)18-29(21,30)14-12-25(31)32/h20-24,33H,1,7-18H2,2-6H3,(H,31,32)/t20-,21-,22+,23-,24-,27+,28-,29+,30-/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]5CC[C@H](OC5)C(C)(C)O)C |
| Xlogp | 7.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H48O4 |
- 1. Outgoing r'ship
FOUND_INto/from Lithocarpus Polystachyus (Plant) Rel Props:Source_db:cmaup_ingredients