(1R,10S,12S,14S)-14-methoxy-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6-triene-3,4-diol
PubChem CID: 132577514
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| Compound Synonyms | CHEMBL4082421 |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,10S,12S,14S)-14-methoxy-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6-triene-3,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C21H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ATOGZGGDMZWLLK-PVLSJSCWSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.127 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.464 |
| Compound Name | (1R,10S,12S,14S)-14-methoxy-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6-triene-3,4-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.9442954 |
| Inchi | InChI=1S/C21H30O4/c1-11(2)13-10-12-6-7-14-20(3,4)15-8-9-21(14,19(24-5)25-15)16(12)18(23)17(13)22/h10-11,14-15,19,22-23H,6-9H2,1-5H3/t14-,15-,19-,21+/m0/s1 |
| Smiles | CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@]24CC[C@@H](C3(C)C)O[C@@H]4OC)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Plebeia (Plant) Rel Props:Source_db:cmaup_ingredients