(2S)-4-[8,11-dihydroxy-11-[5-(1-hydroxypentadecyl)oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one
PubChem CID: 9985679
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 694.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-4-[8,11-dihydroxy-11-[5-(1-hydroxypentadecyl)oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 10.3 |
| Molecular Formula | C35H64O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NQASYAKOVOEALH-MDLOPQGCSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -4.308 |
| Rotatable Bond Count | 26.0 |
| Logd | 4.124 |
| Compound Name | (2S)-4-[8,11-dihydroxy-11-[5-(1-hydroxypentadecyl)oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.47 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.47 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 580.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.220824200000003 |
| Inchi | InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-31(37)33-25-26-34(41-33)32(38)24-23-30(36)21-18-15-13-14-17-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3/t28-,30?,31?,32?,33?,34?/m0/s1 |
| Smiles | CCCCCCCCCCCCCCC(C1CCC(O1)C(CCC(CCCCCCCC2=C[C@@H](OC2=O)C)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Source_db:cmaup_ingredients