(1S,4S,5R,7S,9S,10S,13R)-7-hydroxy-5-methoxycarbonyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid
PubChem CID: 145958110
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| Compound Synonyms | CHEMBL4159516 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 684.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4S,5R,7S,9S,10S,13R)-7-hydroxy-5-methoxycarbonyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C21H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JMINEJDZAUIXDH-MBKYBOTFSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -2.95 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.561 |
| Compound Name | (1S,4S,5R,7S,9S,10S,13R)-7-hydroxy-5-methoxycarbonyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 362.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2391892 |
| Inchi | InChI=1S/C21H30O5/c1-19-9-13(22)10-20(2,18(25)26-3)15(19)6-7-21-8-12(4-5-16(19)21)14(11-21)17(23)24/h11-13,15-16,22H,4-10H2,1-3H3,(H,23,24)/t12-,13+,15+,16+,19-,20-,21+/m1/s1 |
| Smiles | C[C@@]12C[C@@H](C[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C4)C(=O)O)(C)C(=O)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients