(1R,2R,4S,5R,9S,10S,13R)-2-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
PubChem CID: 11438545
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| Compound Synonyms | CHEMBL464744 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,4S,5R,9S,10S,13R)-2-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Is Pains | False |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UELMXLMCUGPDGU-SZBWWIKHSA-N |
| Fcsp3 | 0.85 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (1R,2R,4S,5R,9S,10S,13R)-2-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1991334 |
| Inchi | InChI=1S/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h10,13-16,21H,4-9,11H2,1-3H3,(H,22,23)/t13-,14+,15+,16-,18+,19-,20+/m1/s1 |
| Smiles | CC1=C[C@]23C[C@H]1CC[C@H]2[C@@]4(CCC[C@@]([C@H]4C[C@H]3O)(C)C(=O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plectranthus Fruticosus (Plant) Rel Props:Source_db:cmaup_ingredients