Compound PGV
Identifiers
- Canonical SMILES:
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC\C=C/CCCCCC
- IUPAC name:
(1R)-2-{[(R)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (11Z)-octadec-11-enoate - InChi:
InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,37-38,41-42H,3-12,14,16-36H2,1-2H3,(H,45,46)/b15-13-/t37-,38+/m0/s1
- InChiKey:
ADYWCMPUNIVOEA-GPJPVTGXSA-N
- SMARTS:
[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=[#8])-[#8]-[#6]-[#6@H](-[#6]-[#8]-[#15@@](-[#8])(=[#8])-[#8]-[#6]-[#6@@H](-[#8])-[#6]-[#8])-[#8]-[#6](=[#8])-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]/[#6]=[#6]\[#6]-[#6]-[#6]-[#6]-[#6]-[#6]
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
5289145
PGV
RNA-SM complexes
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 748.53 g/mol | |||
| HBA | 9 | |||
| HBD | 3 | |||
| HBA + HBD | ||||
| AlogP | 10.45 | |||
| TPSA | 148.82 | |||
| RB | 39 |