(1S,4S,5R,9S,10R,13R,14R)-5,14-bis(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID: 101625122
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| Compound Synonyms | Compound NP-023105, AKOS040737552 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 534.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4S,5R,9S,10R,13R,14R)-5,14-bis(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C20H32O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UUBNGVXGDKXQQJ-HNFSSWLOSA-N |
| Fcsp3 | 0.95 |
| Logs | -2.951 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.239 |
| Compound Name | (1S,4S,5R,9S,10R,13R,14R)-5,14-bis(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8718768 |
| Inchi | InChI=1S/C20H32O4/c1-18-6-2-7-20(12-22,17(23)24)16(18)5-8-19-9-13(3-4-15(18)19)14(10-19)11-21/h13-16,21-22H,2-12H2,1H3,(H,23,24)/t13-,14+,15+,16+,18+,19+,20+/m1/s1 |
| Smiles | C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@H](C4)CO)(CO)C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sigesbeckia Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients