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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

2 API Suppliers, 2 USDMF

2 API Suppliers
2 USDMF

Synopsis

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Chemistry

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Also known as:

Molecular Formula

C₄₁H₇₉NNaO₁₁P

Molecular Weight

816.0 g/mol

InChI Key

GQLICYUTMNXIAA-XVYLPRMCSA-M

1 2D Structure

Mpeg5000 dppe

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-(2-methoxyethoxycarbonylamino)ethyl phosphate

2.1.2 InChI

InChI=1S/C41H80NO11P.Na/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(43)50-36-38(37-52-54(46,47)51-33-32-42-41(45)49-35-34-48-3)53-40(44)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h38H,4-37H2,1-3H3,(H,42,45)(H,46,47);/q;+1/p-1/t38-;/m1./s1

2.1.3 InChI Key

GQLICYUTMNXIAA-XVYLPRMCSA-M

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)OCCOC)OC(=O)CCCCCCCCCCCCCCC.[Na+]

2.1.5 Isomeric SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)OCCOC)OC(=O)CCCCCCCCCCCCCCC.[Na+]

2.2 Create Date

2014-11-22

3 Chemical and Physical Properties

Molecular Formula	C₄₁H₇₉NNaO₁₁P
Molecular Weight	816.0 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	44
Exact Mass	815.52884362 g/mol
Monoisotopic Mass	815.52884362 g/mol
Topological Polar Surface Area	159 Å²
Heavy Atom Count	55
Formal Charge	0
Complexity	931
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2