19-Oxo-22-(stearoyloxy)-2,5,8,11,14,17,20-heptaoxatricosan-23-yl 2-(trimethylammonio)ethyl phosphate

ChemSpider ID: 321301
Molecular Formula: C₃₉H₇₈NO₁₄P
Average mass: 816.008728 Da
Monoisotopic mass: 815.515991 Da
Systematic name

19-Oxo-22-(stearoyloxy)-2,5,8,11,14,17,20-heptaoxatricosan-23-yl 2-(trimethylammonio)ethyl phosphate
SMILES and InChIs

SMILES:

O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C)COCCOCCOCCOCCOCCOC Copied

Std. InChI:

InChI=1S/C39H78NO14P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-38(41)54-37(35-53-55(43,44)52-23-22-40(2,3)4)34-51-39(42)36-50-33-32-49-31-30-48-29-28-47-27-26-46-25-24-45-5/h37H,6-36H2,1-5H3 Copied

Std. InChIKey:

SIMNPAQHYODGCC-UHFFFAOYSA-N Copied
Cite this record
CSID:321301, http://www.chemspider.com/Chemical-Structure.321301.html (accessed 00:53, May 27, 2012) Copied

Names and Identifiers

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Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	2.539	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	3.14	ACD/LogD (pH 7.4):	3.14
ACD/BCF (pH 5.5):	199.30	ACD/BCF (pH 7.4):	199.31
ACD/KOC (pH 5.5):	2280.93	ACD/KOC (pH 7.4):	2281.02
#H bond acceptors:	15	#H bond donors:	1
#Freely Rotating Bonds:	45	Polar Surface Area:	176.38 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

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Spectra

CIFs

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Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
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Substance Vendors	Theoretical Properties
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Patents

Pharmacological Links

SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.01
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Serine Proteases	Thrombin	1ba8	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	Trypsin	1bju	0.00

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19-Oxo-22-(stearoyloxy)-2,5,8,11,14,17,20-heptaoxatricosan-23-yl 2-(trimethylammonio)ethyl phosphate

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Std. InChI:

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Properties

Spectra

CIFs

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SimBioSys LASSO

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19-Oxo-22-(stearoyloxy)-2,5,8,11,14,17,20-heptaoxatricosan-23-yl 2-(trimethylammonio)ethyl phosphate

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Std. InChI:

Std. InChIKey:

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