(1R,2S,5S,10R,11S,12R,15R,19S)-11-hydroxy-1,5,10,15-tetramethyl-6-(oxolan-3-yl)-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-one
PubChem CID: 71567410
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| Compound Synonyms | CHEMBL2335037 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 820.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2S,5S,10R,11S,12R,15R,19S)-11-hydroxy-1,5,10,15-tetramethyl-6-(oxolan-3-yl)-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C26H38O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ARKGGIVBWHHQPU-OEXJAZHHSA-N |
| Fcsp3 | 0.8846153846153846 |
| Logs | -4.71 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.048 |
| Compound Name | (1R,2S,5S,10R,11S,12R,15R,19S)-11-hydroxy-1,5,10,15-tetramethyl-6-(oxolan-3-yl)-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 414.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.511633200000001 |
| Inchi | InChI=1S/C26H38O4/c1-23-10-8-19(27)26(4)18-7-11-24(2)16(15-9-12-29-13-15)5-6-17(24)25(18,3)22(28)20(21(23)26)30-14-23/h6,15-16,18,20-22,28H,5,7-14H2,1-4H3/t15?,16?,18-,20+,21-,22+,23-,24-,25-,26-/m0/s1 |
| Smiles | C[C@@]12CCC(=O)[C@]3([C@H]1[C@H]([C@H]([C@@]4([C@@H]3CC[C@@]5(C4=CCC5C6CCOC6)C)C)O)OC2)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chisocheton Ceramicus (Plant) Rel Props:Source_db:cmaup_ingredients