3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5R)-1,5-dihydroxy-6-methylhept-6-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
PubChem CID: 118713840
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| Compound Synonyms | CHEMBL3331556, BDBM50044115 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 849.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5R)-1,5-dihydroxy-6-methylhept-6-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT1137 |
| Xlogp | 7.4 |
| Molecular Formula | C30H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWWALHXYLWQQBJ-BBDRKRJYSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.196 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.606 |
| Compound Name | 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5R)-1,5-dihydroxy-6-methylhept-6-en-2-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 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.798002000000002 |
| Inchi | InChI=1S/C30H48O4/c1-19(2)22-8-10-25-28(6)13-11-23(21(17-31)7-9-24(32)20(3)4)27(28,5)15-16-30(25)18-29(22,30)14-12-26(33)34/h21-25,31-32H,1,3,7-18H2,2,4-6H3,(H,33,34)/t21-,22-,23+,24+,25-,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](CC[C@H](C(=C)C)O)CO)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