2-Octadecanoyl-sn-glycero-3-phosphocholine

Catalog Number	ACM4421583
CAS	4421-58-3
Synonyms	2-Stearoyl-sn-glycero-3-phosphocholine
IUPAC Name	[(2R)-3-Hydroxy-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
Molecular Weight	523.7
Molecular Formula	C26H54NO7P
Canonical SMILES	CCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C
InChI	InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1
InChI Key	IQGPMZRCLCCXAG-RUZDIDTESA-N
Purity	99%+
Complexity	546
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Exact Mass	523.36379006
Heavy Atom Count	35
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	1
Isomeric SMILES	CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C
Monoisotopic Mass	523.36379006
Physical State	Liquid
Rotatable Bond Count	26
Storage Conditions	-20 °C
Topological Polar Surface Area	105 Ų

Knowledge & Learning Case Study Q&A

What is the calculated XLogP3 value for 2-Octadecanoyl-sn-glycero-3-phosphocholine?

The XLogP3 value is 14.7.

How many heavy atoms are present in 2-Octadecanoyl-sn-glycero-3-phosphocholine?

There are 54 heavy atoms present.

What is the molecular weight of 2-Octadecanoyl-sn-glycero-3-phosphocholine?

The molecular weight is 788.1 g/mol.

What is the Canonical SMILES representation of 2-Octadecanoyl-sn-glycero-3-phosphocholine?

CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

How many rotatable bonds are there in 2-Octadecanoyl-sn-glycero-3-phosphocholine?

There are 43 rotatable bonds.

What is the InChI code for 2-Octadecanoyl-sn-glycero-3-phosphocholine?

The InChI code is InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,42H,6-19,21,23-41H2,1-5H3/b22-20-/t42-/m1/s1

What is the IUPAC Name for 2-Octadecanoyl-sn-glycero-3-phosphocholine?

The IUPAC Name is [(2R)-2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

How many hydrogen bond acceptors are there in 2-Octadecanoyl-sn-glycero-3-phosphocholine?

There are 8 hydrogen bond acceptors.

What is the Depositor-Supplied Synonym for 2-Octadecanoyl-sn-glycero-3-phosphocholine starting with "PC(18:1"?

The synonym is PC(18:1(9Z)/18:0).

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