Sodium (2S,8R,14Z,17Z,20Z,23Z)-2-azaniumyl-8-[(octadecanoyloxy)methyl]-5-oxido-5,10-dioxo-4,6,9-trioxa-5lambda-5-phosphanonacosa-14,17,20,23-tetraen-1-oate

Catalog Number	ACM474967152
CAS	474967-15-2
Synonyms	18:0-20:4 PS
IUPAC Name	Sodium;(2S)-2-azaniumyl-3-[[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropoxy]-oxidophosphoryl]oxypropanoate
Molecular Weight	834
Molecular Formula	C44H77NNaO10P
Canonical SMILES	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCC=CCC=CCC=CCC=CCCCCC.[Na+]
InChI	InChI=1S/C44H78NO10P.Na/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;/h11,13,17,19,22,24,28,30,40-41H,3-10,12,14-16,18,20-21,23,25-27,29,31-39,45H2,1-2H3,(H,48,49)(H,50,51);/q;+1/p-1/b13-11-,19-17-,24-22-,30-28-;/t40-,41+;/m1./s1
InChI Key	PKENGTIYXZLXFZ-PTPAXTOESA-M
Purity	99%+
Complexity	1130
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	2
Exact Mass	833.51827893
Heavy Atom Count	57
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)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC.[Na+]
Monoisotopic Mass	833.51827893
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 Sodium (2S,8R,14Z,17Z,20Z,23Z)-2-azaniumyl-8-[(octadecanoyloxy)methyl]-5-oxido-5,10-dioxo-4,6,9-trioxa-5lambda-5-phosphanonacosa-14,17,20,23-tetraen-1-oate?

The IUPAC name of the compound is sodium;(2S)-2-azaniumyl-3-[[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropoxy]-oxidophosphoryl]oxypropanoate.

What is the molecular formula of the compound?

The molecular formula of the compound is C44H77NNaO10P.

What is the CAS number of the compound?

The CAS number of the compound is 474967-15-2.

What is the molecular weight of the compound?

The molecular weight of the compound is 834.0g/mol.

How many heavy atoms are present in the compound?

There are 57 heavy atoms present in the compound.

How many hydrogen bond acceptor counts are there in the compound?

There are 10 hydrogen bond acceptor counts in the compound.

What is the exact mass of the compound?

The exact mass of the compound is 833.51827893.

How many rotatable bond counts are there in the compound?

There are 41 rotatable bond counts in the compound.

What is the InChIKey of the compound?

The InChIKey of the compound is PKENGTIYXZLXFZ-PTPAXTOESA-M.

What is another name of the compound listed under Depositor-Supplied Synonyms?

Another name of the compound listed under Depositor-Supplied Synonyms is DTXSID20677091.

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Sodium (2S,8R,14Z,17Z,20Z,23Z)-2-azaniumyl-8-[(octadecanoyloxy)methyl]-5-oxido-5,10-dioxo-4,6,9-trioxa-5lambda-5-phosphanonacosa-14,17,20,23-tetraen-1-oate (474967-15-2)

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