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

Catalog Number	ACM474943185
CAS	474943-18-5
Synonyms	18:0-22:6 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-octadecanoyloxypropoxy]-oxidophosphoryl]oxypropanoate
Molecular Weight	858.1
Molecular Formula	C46H77NNaO10P
Canonical SMILES	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC.[Na+]
InChI	InChI=1S/C46H78NO10P.Na/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2;/h5,7,11,13,17,19,21-22,26,28,32,34,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53);/q;+1/p-1/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-;/t42-,43+;/m1./s1
InChI Key	LANGJWMFDASXLA-OMTXNCIISA-M
Purity	99%+
Complexity	1250
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	2
Exact Mass	857.51827893
Heavy Atom Count	59
Hydrogen Bond Acceptor Count	10
Hydrogen Bond Donor Count	1
Isomeric SMILES	CCCCCCCCCCCCCCCCCC(=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	857.51827893
Physical State	Liquid
Rotatable Bond Count	41
Storage Conditions	-20 °C
Topological Polar Surface Area	179 Ų

Knowledge & Learning Case Study Q&A

What is the IUPAC Name of the compound?

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

What is the molecular formula of the compound?

The molecular formula of the compound is C46H77NNaO10P.

What is the exact mass of the compound?

The exact mass of the compound is 857.51827893.

How many heavy atoms are present in the compound?

There are 59 heavy atoms present in the compound.

How many defined atom stereocenters are present in the compound?

There are 2 defined atom stereocenters present in the compound.

What is the Canonical SMILES representation of the compound?

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

What is the Monoisotopic Mass of the compound?

The Monoisotopic Mass of the compound is 857.51827893.

How many rotatable bond counts are present in the compound?

There are 41 rotatable bond counts present in the compound.

What is the InChIKey of the compound?

The InChIKey of the compound is LANGJWMFDASXLA-OMTXNCIISA-M.

What is the Depositor-Supplied Synonyms of the compound?

The Depositor-Supplied Synonyms of the compound include 474943-18-5, Sodium (2S,8R,13Z,16Z,19Z,22Z,25Z,28Z)-2-azaniumyl-8-[(octadecanoyloxy)methyl]-5-oxido-5,10-dioxo-4,6,9-trioxa-5lambda~5~-phosphahentriaconta-13,16,19,22,25,28-hexaen-1-oate, and more.

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Sodium (2S,8R,13Z,16Z,19Z,22Z,25Z,28Z)-2-azaniumyl-8-[(octadecanoyloxy)methyl]-5-oxido-5,10-dioxo-4,6,9-trioxa-5lambda-5-phosphahentriaconta-13,16,19,22,25,28-hexaen-1-oate (474943-18-5)

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