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3,5,8-Trioxa-4-phosphahexacos-17-en-1-aminium,4-hydroxy-N,N,N-trimethyl-9-oxo-7-[[(1-oxohexadecyl)oxy]methyl]-, inner salt,4-oxide, (7R,17Z)- (26853-31-6)

Identification
Name:3,5,8-Trioxa-4-phosphahexacos-17-en-1-aminium,4-hydroxy-N,N,N-trimethyl-9-oxo-7-[[(1-oxohexadecyl)oxy]methyl]-, inner salt,4-oxide, (7R,17Z)-
Synonyms:3,5,8-Trioxa-4-phosphahexacos-17-en-1-aminium,4-hydroxy-N,N,N-trimethyl-9-oxo-7-[[(1-oxohexadecyl)oxy]methyl]-, hydroxide,inner salt, 4-oxide, [R-(Z)]-;Choline, hydroxide, dihydrogen phosphate, innersalt, ester with 1-palmito-2-olein, L- (8CI);1-Palmitoyl-2-oleoyl-3-sn-phosphatidylcholine;1-Palmitoyl-2-oleoyl-L-a-lecithin;1-Palmitoyl-2-oleoyl-L-a-phosphatidylcholine;1-Palmitoyl-2-oleoyl-sn-3-phosphocholine;1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphatidylcholine;1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphorylcholine;1-Palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine;1-Palmitoyl-2-oleoyl-sn-glycero-phosphocholine;1-Palmitoyl-2-oleoyl-sn-glycerol-3-phosphatidylcholine;1-Palmitoyl-2-oleoyl-sn-glyceryl-3-phosphorylcholine;1-Palmitoyl-2-oleyl-3-sn-phosphatidylcholine;2-Oleoyl-1-palmitoyl-sn-glycero-3-phosphocholine;3,5,8-Trioxa-4-phosphahexacos-17-en-1-aminium,4-hydroxy-N,N,N-trimethyl-9-oxo-7-[[(1-oxohexadecyl)oxy]methyl]-, inner salt,4-oxide, [R-(Z)]-;L-a-1-Palmitoyl-2-oleoylphosphatidylcholine;POPC;
CAS:26853-31-6
EINECS: 248-056-7
Molecular Formula: C42H82NO8P
Molecular Weight: 760.08
InChI: InChI=1/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20+/t40-/m1/s1
Molecular Structure: (C42H82NO8P) 3,5,8-Trioxa-4-phosphahexacos-17-en-1-aminium,4-hydroxy-N,N,N-trimethyl-9-oxo-7-[[(1-oxohexadecyl)ox...
Properties
Flash Point: °C
Boiling Point: °Cat760mmHg
Density:g/cm3
Specification:

The 2-Oleoyl-1-palmitoyl-sn-glycero-3-phosphocholine, with CAS registry number 26853-31-6, has the systematic name of (2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate. And this chemical should be stored at the temperature of −20°C. When use this chemical, please do not breathe dust and avoid contact with skin and eyes.

Physical properties about this chemical are: (1)ACD/LogP: 11.42; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 12.02; (4)ACD/LogD (pH 7.4): 12.02; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 9; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 41; (12)Polar Surface Area: 118.17 Å2.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC[C@@H](OC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C)CCCCCCCCCCCCCCC
(2)InChI: InChI=1/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1
(3)InChIKey: WTJKGGKOPKCXLL-VYOBOKEXBX
(4)Std. InChI: InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1
(5)Std. InChIKey: WTJKGGKOPKCXLL-VYOBOKEXSA-N

Flash Point: °C
Storage Temperature: −20°C
Safety Data
 

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