[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-undec-9-enoyl]oxypropyl] heptadecanoate
PubChem CID: 57339418
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| Topological Polar Surface Area | 134.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 746.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-undec-9-enoyl]oxypropyl] heptadecanoate, hexane |
| Prediction Hob | 0.0 |
| Molecular Formula | C39H78NO8P |
| Prediction Swissadme | 0.0 |
| Inchi Key | IHMFOGGBLPFNGE-NZFZEANASA-N |
| Fcsp3 | 0.8974358974358975 |
| Logs | -4.851 |
| Rotatable Bond Count | 37.0 |
| Logd | 3.434 |
| Compound Name | [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-undec-9-enoyl]oxypropyl] heptadecanoate, hexane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 719.547 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 719.547 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 720.0 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.628361199999997 |
| Inchi | InChI=1S/C33H64NO8P.C6H14/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-19-12-10-8-6-4-2, 1-3-5-6-4-2/h4,6,31H,3,5,7-30,34H2,1-2H3,(H,37,38), 3-6H2,1-2H3/b6-4+, /t31-, /m1./s1 |
| Smiles | CCCCCC.CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C/C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Onobrychis Viciifolia (Plant) Rel Props:Source_db:cmaup_ingredients