1,2-Didecanoyl-sn-glycero-3-phospho-L-serine (sodium salt)

Catalog Number	ACM321863223-1
CAS	321863-22-3
Structure
Synonyms	10:0 PS
IUPAC Name	Sodium;(2S)-2-azaniumyl-3-[[(2R)-2,3-di(decanoyloxy)propoxy]-oxidophosphoryl]oxypropanoate
Molecular Weight	589.6
Molecular Formula	C26H49NNaO10P
Canonical SMILES	CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCC.[Na+]
InChI	InChI=1S/C26H50NO10P.Na/c1-3-5-7-9-11-13-15-17-24(28)34-19-22(20-35-38(32,33)36-21-23(27)26(30)31)37-25(29)18-16-14-12-10-8-6-4-2;/h22-23H,3-21,27H2,1-2H3,(H,30,31)(H,32,33);/q;+1/p-1/t22-,23+;/m1./s1
InChI Key	MNHRZRUSKRPBDA-RFPXDPOKSA-M
Purity	99%+
Complexity	677
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	2
Exact Mass	589.29917804
Heavy Atom Count	39
Hydrogen Bond Acceptor Count	10
Hydrogen Bond Donor Count	1
Isomeric SMILES	CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCCCCCCCC.[Na+]
Monoisotopic Mass	589.29917804
Physical State	Powder
Rotatable Bond Count	27
Storage Conditions	-20 °C
Topological Polar Surface Area	179 Ų

Knowledge & Learning Case Study Q&A

What is the molecular formula of 1,2-Didecanoyl-sn-glycero-3-phospho-L-serine (sodium salt)?

The molecular formula is C26H49NNaO10P.

What is the exact mass of 1,2-Didecanoyl-sn-glycero-3-phospho-L-serine (sodium salt)?

The exact mass is 589.29917804 g/mol.

How many heavy atoms are present in the molecule of 1,2-Didecanoyl-sn-glycero-3-phospho-L-serine (sodium salt)?

There are 39 heavy atoms.

What is the Canonical SMILES representation of 1,2-Didecanoyl-sn-glycero-3-phospho-L-serine (sodium salt)?

The Canonical SMILES is CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCC.[Na+]

How many rotatable bonds are present in the molecule?

There are 27 rotatable bonds.

What is the InChIKey of 1,2-Didecanoyl-sn-glycero-3-phospho-L-serine (sodium salt)?

The InChIKey is MNHRZRUSKRPBDA-GCUSPBPKSA-M.

How many hydrogen bond acceptors are present in the structure?

There are 10 hydrogen bond acceptors.

What is the Computed Properties Complexity of the compound?

The Complexity is 677.

What is the IUPAC Name of 1,2-Didecanoyl-sn-glycero-3-phospho-L-serine (sodium salt)?

The IUPAC Name is sodium;2-azaniumyl-3-[[(2R)-2,3-di(decanoyloxy)propoxy]-oxidophosphoryl]oxypropanoate.

What is the topological polar surface area of the molecule?

The topological polar surface area is 179.

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