(1S,4S,6S,7S,9S,10S,13R)-6,7-dihydroxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid
PubChem CID: 145974773
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| Compound Synonyms | CHEMBL4175746 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 609.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4S,6S,7S,9S,10S,13R)-6,7-dihydroxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SPXNORDOKCNTHI-KRINPYMKSA-N |
| Fcsp3 | 0.85 |
| Logs | -2.857 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.058 |
| Compound Name | (1S,4S,6S,7S,9S,10S,13R)-6,7-dihydroxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.191227200000001 |
| Inchi | InChI=1S/C20H30O4/c1-18(2)14-6-7-20-8-11(12(9-20)17(23)24)4-5-15(20)19(14,3)10-13(21)16(18)22/h9,11,13-16,21-22H,4-8,10H2,1-3H3,(H,23,24)/t11-,13+,14-,15+,16-,19-,20+/m1/s1 |
| Smiles | C[C@@]12C[C@@H]([C@H](C([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C4)C(=O)O)(C)C)O)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