(1R,2R,4R,6R,7R,10S,14S)-6,11,15,15-tetramethyl-16-oxapentacyclo[8.5.1.14,7.01,12.04,10]heptadec-11-ene-2,6,14-triol
PubChem CID: 155566137
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| Compound Synonyms | CHEMBL4583366 |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,4R,6R,7R,10S,14S)-6,11,15,15-tetramethyl-16-oxapentacyclo[8.5.1.14,7.01,12.04,10]heptadec-11-ene-2,6,14-triol |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GMWIJULQPGDFAC-LOORLBDPSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.028 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.526 |
| Compound Name | (1R,2R,4R,6R,7R,10S,14S)-6,11,15,15-tetramethyl-16-oxapentacyclo[8.5.1.14,7.01,12.04,10]heptadec-11-ene-2,6,14-triol |
| Prediction Hob Swissadme | 0.0 |
| 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 | -2.2412272000000004 |
| Inchi | InChI=1S/C20H30O4/c1-11-13-7-14(21)16(2,3)20(13)15(22)9-18-8-12(17(4,23)10-18)5-6-19(11,18)24-20/h12,14-15,21-23H,5-10H2,1-4H3/t12-,14+,15-,17-,18-,19-,20+/m1/s1 |
| Smiles | CC1=C2C[C@@H](C([C@@]23[C@@H](C[C@]45[C@@]1(O3)CC[C@H](C4)[C@](C5)(C)O)O)(C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pieris Japonica (Plant) Rel Props:Source_db:cmaup_ingredients