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16:0-17:0 Cyclo PC

CAT: 0013-GTR19269102-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19269102-01Size:50 mg
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Description
16:0-17:0 Cyclo PC is a cyclopropyl lipid.
CAS Number
2456348-66-4
Smiles
C (CCCCCCC (O[C@@H] (COP (OCC[N+] (C) (C) C) (=O) [O-]) COC (CCCCCCCCCCCCCCC) =O) =O) C1C (CCCCCC) C1
Molecular Formula
C41H80NO8P
Molecular Weight
746.05
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

16:0-17:0 cyclo PC
CAS Number2456348-66-4
PubChem CID136212608
IUPAC Name[(2R)-3-hexadecanoyloxy-2-[8-(2-hexylcyclopropyl)octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
Molecular FormulaC41H80NO8P
Molecular Weight746.0
XLogP13.2
Topological Polar Surface Area111
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count39
Heavy Atom Count51
Formal Charge0
Complexity902
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC1CC1CCCCCC
InChI
InChI=1S/C41H80NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-22-26-30-40(43)47-35-39(36-49-51(45,46)48-33-32-42(3,4)5)50-41(44)31-27-23-20-21-25-29-38-34-37(38)28-24-11-9-7-2/h37-39H,6-36H2,1-5H3/t37?,38?,39-/m1/s1
InChIKey
MHMMFIIAMURXQM-DFCGPKRUSA-N
Chemical Structure
2D Structure
2D structure of 16:0-17:0 cyclo PC
CAS: 2456348-66-4
CID: 136212608
Formula: C41H80NO8P
MW: 746.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight746.0
XLogP313.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count39
Exact Mass745.56215551
Monoisotopic Mass745.56215551
Topological Polar Surface Area111 Ų
Heavy Atom Count51
Formal Charge0
Complexity902
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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