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148383-51-1 molecular structure
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(2-{[(2R)-2,3-bis(hexadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium hydrate

ChemBase ID: 156646
Molecular Formular: C40H82NO9P
Molecular Mass: 752.054141
Monoisotopic Mass: 751.57271984
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC.O
Canonical SMILES:
CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-].O
InChI:
InChI=1S/C40H80NO8P.H2O/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h38H,6-37H2,1-5H3;1H2/t38-;/m1./s1
InChIKey:
PBEPCLGWQXMHJB-XVYLPRMCSA-N

Cite this record

CBID:156646 http://www.chembase.cn/molecule-156646.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-{[(2R)-2,3-bis(hexadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium hydrate
IUPAC Traditional name
dipalmitoylphosphatidylcholine hydrate
Synonyms
1,2-Dihexadecanoyl-sn-glycero-3-phosphocholine
3-sn-Phosphatidylcholine, 1,2-dipalmitoyl
L-β,γ-Dipalmitoyl-α-lecithin
1,2-Dipalmitoyl-sn-glycero-3-phosphocholine monohydrate
CAS Number
148383-51-1
EC Number
200-567-6
MDL Number
MFCD00150475
Beilstein Number
1917966
PubChem SID
162250783
PubChem CID
45051996

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
42556 external link Add to cart Please log in.
Data Source Data ID
PubChem 45051996 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8550572  H Acceptors
H Donor LogD (pH = 5.5) 10.1373005 
LogD (pH = 7.4) 10.137397  Log P 8.113796 
Molar Refractivity 215.8651 cm3 Polarizability 82.38789 Å3
Polar Surface Area 111.19 Å2 Rotatable Bonds 40 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥99.0% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C40H80NO8P · H2O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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