(2S)-2-methyl-4-[12-[(2S,5R)-5-[(Z,1R,6R,7R)-1,6,7-trihydroxyhexadec-10-enyl]oxolan-2-yl]dodecyl]-2H-furan-5-one
PubChem CID: 163026789
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 764.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-2-methyl-4-[12-[(2S,5R)-5-[(Z,1R,6R,7R)-1,6,7-trihydroxyhexadec-10-enyl]oxolan-2-yl]dodecyl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 10.3 |
| Molecular Formula | C37H66O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SOGWLSYPOCAMCB-VJUVLCEFSA-N |
| Fcsp3 | 0.8648648648648649 |
| Logs | -3.87 |
| Rotatable Bond Count | 27.0 |
| Logd | 4.913 |
| Compound Name | (2S)-2-methyl-4-[12-[(2S,5R)-5-[(Z,1R,6R,7R)-1,6,7-trihydroxyhexadec-10-enyl]oxolan-2-yl]dodecyl]-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.486 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.486 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 606.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.297359800000004 |
| Inchi | InChI=1S/C37H66O6/c1-3-4-5-6-11-16-19-24-33(38)34(39)25-20-21-26-35(40)36-28-27-32(43-36)23-18-15-13-10-8-7-9-12-14-17-22-31-29-30(2)42-37(31)41/h11,16,29-30,32-36,38-40H,3-10,12-15,17-28H2,1-2H3/b16-11-/t30-,32-,33+,34+,35+,36+/m0/s1 |
| Smiles | CCCCC/C=C\CC[C@H]([C@@H](CCCC[C@H]([C@H]1CC[C@@H](O1)CCCCCCCCCCCCC2=C[C@@H](OC2=O)C)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Source_db:cmaup_ingredients