1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate

2.1.2 InChI

InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1

2.1.3 InChI Key

MWRBNPKJOOWZPW-LDLOPFEMSA-N

2.1.4 Canonical SMILES

CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC

2.1.5 Isomeric SMILES

CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC

2.2 Create Date

2011-12-04

3 Chemical and Physical Properties

Molecular Formula	C₄₁H₇₈NO₈P
Molecular Weight	744.0 g/mol
XLogP3	10.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	41
Exact Mass	743.54650544 g/mol
Monoisotopic Mass	743.54650544 g/mol
Topological Polar Surface Area	134 Å²
Heavy Atom Count	51
Formal Charge	0
Complexity	897
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	2
Covalently Bonded Unit Count	1

Lipofectin

Lipofectin

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