(1S,4S,5R,8S,9S,10R,13R)-8-hydroxy-5-methoxycarbonyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid
PubChem CID: 145961410
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| Compound Synonyms | CHEMBL4165137 |
|---|---|
| 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,8S,9S,10R,13R)-8-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 | GVBKVMVZVSXPKI-MXKNDYIUSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -3.078 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.304 |
| Compound Name | (1S,4S,5R,8S,9S,10R,13R)-8-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(18(25)26-3)8-7-16(22)20(2)14(19)6-9-21-10-12(4-5-15(20)21)13(11-21)17(23)24/h11-12,14-16,22H,4-10H2,1-3H3,(H,23,24)/t12-,14-,15+,16+,19-,20-,21+/m1/s1 |
| Smiles | C[C@]1(CC[C@@H]([C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C4)C(=O)O)C)O)C(=O)OC |
| 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