(1R,2S,5S,6R,10S,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,11,16-trien-18-one
PubChem CID: 71567411
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| Compound Synonyms | CHEMBL2335038 |
|---|---|
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 882.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2S,5S,6R,10S,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,11,16-trien-18-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C26H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZDBMCXFUQGNBLR-GJLVFVFDSA-N |
| Fcsp3 | 0.5769230769230769 |
| Logs | -4.968 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.828 |
| Compound Name | (1R,2S,5S,6R,10S,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,11,16-trien-18-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.441328806896552 |
| Inchi | InChI=1S/C26H30O3/c1-23-10-8-21(27)26(4)20-7-11-24(2)17(16-9-12-28-14-16)5-6-19(24)25(20,3)13-18(22(23)26)29-15-23/h6,8-10,12-14,17,20,22H,5,7,11,15H2,1-4H3/t17-,20-,22-,23-,24-,25-,26-/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3[C@](C1=CC[C@H]2C4=COC=C4)(C=C5[C@@H]6[C@@]3(C(=O)C=C[C@]6(CO5)C)C)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