(1R,2S,4S,5R,9S,10S,13S,14R)-2,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID: 70683417
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| Compound Synonyms | CHEMBL2021566 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2S,4S,5R,9S,10S,13S,14R)-2,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C20H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DJQLZKDZWLXHRN-VMGBWFIJSA-N |
| Fcsp3 | 0.95 |
| Logs | -2.883 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.093 |
| Compound Name | (1R,2S,4S,5R,9S,10S,13S,14R)-2,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 352.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1911202 |
| Inchi | InChI=1S/C20H32O5/c1-17-6-3-7-18(2,16(23)24)14(17)8-15(22)19-9-12(4-5-13(17)19)20(25,10-19)11-21/h12-15,21-22,25H,3-11H2,1-2H3,(H,23,24)/t12-,13-,14-,15-,17-,18+,19+,20-/m0/s1 |
| Smiles | C[C@@]12CCC[C@@]([C@H]1C[C@@H]([C@]34[C@H]2CC[C@@H](C3)[C@](C4)(CO)O)O)(C)C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Nil (Plant) Rel Props:Source_db:cmaup_ingredients