Anomanolide C
PubChem CID: 44423050
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| Compound Synonyms | anomanolide C, (1S,2R,6S,7R,9R,11S,12S,14R,15S,16S)-6,14,15-trihydroxy-15-((1R,4R,5R)-4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo(3.2.1)octan-7-yl)-2,16-dimethyl-8-oxapentacyclo(9.7.0.02,7.07,9.012,16)octadec-4-en-3-one, (1S,2R,6S,7R,9R,11S,12S,14R,15S,16S)-6,14,15-trihydroxy-15-[(1R,4R,5R)-4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one, CHEMBL227494, 937803-39-9 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2R,6S,7R,9R,11S,12S,14R,15S,16S)-6,14,15-trihydroxy-15-[(1R,4R,5R)-4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C28H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GOPPAWBPZYOBMY-SALYPZEYSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -4.346 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.107 |
| Compound Name | Anomanolide C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 502.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5453448000000014 |
| Inchi | InChI=1S/C28H38O8/c1-23-11-16(17(12-23)35-22(32)26(23,4)33)27(34)20(31)10-15-13-9-21-28(36-21)19(30)6-5-18(29)25(28,3)14(13)7-8-24(15,27)2/h5-6,13-17,19-21,30-31,33-34H,7-12H2,1-4H3/t13-,14+,15+,16?,17-,19+,20-,21-,23-,24+,25+,26+,27-,28-/m1/s1 |
| Smiles | C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@]2(C4C[C@@]5(C[C@H]4OC(=O)[C@]5(C)O)C)O)O)C[C@@H]6[C@]7([C@@]3(C(=O)C=C[C@@H]7O)C)O6 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tubocapsicum Anomalum (Plant) Rel Props:Source_db:cmaup_ingredients