Sodium (2S,8R,13Z,16Z,19Z,22Z,25Z,28Z)-2-azaniumyl-8-[(hexadecanoyloxy)methyl]-5-oxido-5,10-dioxo-4,6,9-trioxa-5lambda-5-phosphahentriaconta-13,16,19,22,25,28-hexaen-1-oate

Catalog Number	ACM474943174
CAS	474943-17-4
Synonyms	16:0-22:6 PS
IUPAC Name	Sodium;(2S)-2-azaniumyl-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexadecanoyloxypropoxy]-oxidophosphoryl]oxypropanoate
Molecular Weight	830
Molecular Formula	C44H73NNaO10P
Canonical SMILES	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC.[Na+]
InChI	InChI=1S/C44H74NO10P.Na/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2;/h5,7,11,13,17-18,20-21,24,26,30,32,40-41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51);/q;+1/p-1/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-;/t40-,41+;/m1./s1
InChI Key	LONMFPKAKXIJFJ-ROYAEOKWSA-M
Purity	99%+
Complexity	1210
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	2
Exact Mass	829.48697881
Heavy Atom Count	57
Hydrogen Bond Acceptor Count	10
Hydrogen Bond Donor Count	1
Isomeric SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.[Na+]
Monoisotopic Mass	829.48697881
Physical State	Liquid
Rotatable Bond Count	39
Storage Conditions	-20 °C
Topological Polar Surface Area	179 Ų

Knowledge & Learning Case Study Q&A

What is the IUPAC name of the compound containing Sodium?

The IUPAC name is sodium;(2S)-2-azaniumyl-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexadecanoyloxypropoxy]-oxidophosphoryl]oxypropanoate.

What is the molecular formula of the compound containing Sodium?

The molecular formula is C44H73NNaO10P.

How many Covalently-Bonded Units does the compound containing Sodium have?

The compound contains 2 Covalently-Bonded Units.

What is the Canonical SMILES representation of the compound containing Sodium?

The Canonical SMILES representation is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC.[Na+].

What is the InChIKey of the compound containing Sodium?

The InChIKey is LONMFPKAKXIJFJ-ROYAEOKWSA-M.

What is the Deposition-Supplied Synonym of the compound containing Sodium?

The Deposition-Supplied Synonym is Sodium (2S,8R,13Z,16Z,19Z,22Z,25Z,28Z)-2-azaniumyl-8-[(hexadecanoyloxy)methyl]-5-oxido-5,10-dioxo-4,6,9-trioxa-5lambda~5~-phosphahentriaconta-13,16,19,22,25,28-hexaen-1-oate.

What is the exact mass of the compound containing Sodium?

The exact mass is 829.48697881 g/mol.

How many Heavy Atoms are present in the compound containing Sodium?

There are 57 Heavy Atoms in the compound.

What is the CAS number of the compound containing Sodium?

The CAS number is 474943-17-4.

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Online Inquiry

Sodium (2S,8R,13Z,16Z,19Z,22Z,25Z,28Z)-2-azaniumyl-8-[(hexadecanoyloxy)methyl]-5-oxido-5,10-dioxo-4,6,9-trioxa-5lambda-5-phosphahentriaconta-13,16,19,22,25,28-hexaen-1-oate (474943-17-4)

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