(1R,2R,4R,6R,7S,9S,10R,11R)-9,17-dihydroxy-6-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione
PubChem CID: 101913838
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| Compound Synonyms | CHEMBL3325617 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,4R,6R,7S,9S,10R,11R)-9,17-dihydroxy-6-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C26H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCCMJHSOSGRGBR-QBYIKGHISA-N |
| Fcsp3 | 0.6538461538461539 |
| Logs | -4.209 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.18 |
| Compound Name | (1R,2R,4R,6R,7S,9S,10R,11R)-9,17-dihydroxy-6-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 470.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1700116000000014 |
| Inchi | InChI=1S/C26H30O8/c1-22(2)14(28)6-7-23(3)18-13(27)10-24(4)12(11-8-16(29)33-21(11)32)9-15-26(24,34-15)25(18,5)20(31)17(30)19(22)23/h6-8,12-13,15,18,21,27,30,32H,9-10H2,1-5H3/t12-,13-,15+,18+,21-,23+,24-,25-,26+/m0/s1 |
| Smiles | C[C@@]12C[C@@H]([C@@H]3[C@]4(C=CC(=O)C(C4=C(C(=O)[C@]3([C@@]15[C@H](O5)C[C@H]2C6=CC(=O)O[C@@H]6O)C)O)(C)C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Walsura Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients