Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50880576

Structure

InChI Key DPBVCOWHHLIHJN-UHFFFAOYSA-N
Smiles C(CO[P](OCCN([S](C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(=O)=O)CC)(OCCN([S](C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(=O)=O)CC)=O)N([S](C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(=O)=O)CC
InChI
InChI=1S/C33H27F45N3O10PS3/c1-4-79(93(83,84)31(73,74)25(58,59)19(46,47)13(34,35)16(40,41)22(52,53)28(64,65)66)7-10-89-92(82,90-11-8-80(5-2)94(85,86)32(75,76)26(60,61)20(48,49)14(36,37)17(42,43)23(54,55)29(67,68)69)91-12-9-81(6-3)95(87,88)33(77,78)27(62,63)21(50,51)15(38,39)18(44,45)24(56,57)30(70,71)72/h4-12H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H27F45N3O10P1S3
Molecular Weight 1606.99
AlogP 14.09
Hydrogen Bond Acceptor 10.0
Number of Rotational Bond 36.0
Polar Surface Area 156.9
Heavy Atoms 95.0

Cross References

Resources Reference
CAS NUMBER 67939-94-0
NORMAN SUSDAT
PubChem 163169
ChemSpider 143206.0