3,3',3'',3'''-[3,8,13,17-Tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13,14,15,20,24-octahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid

ChemSpider ID: 647
Molecular Formula: C₄₂H₅₀N₄O₁₆
Monoisotopic mass: 866.322021484375 Da
Systematic name

3,3',3'',3'''-[3,8,13,17-Tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13,14,15,20,24-octahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid
SMILES and InChIs

SMILES:

O=C(O)CCc1c(c2nc1Cc5nc(C=C4NC(=C/C3=N/C(C2)C(C)(CC(=O)O)C3CCC(=O)O)C(C4CCC(=O)O)(C)CC(=O)O)c(c5CCC(=O)O)CC(=O)O)CC(=O)O Copied

Std. InChI:

InChI=1S/C42H50N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14,16,23-24,31,43-45H,3-13,15,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62) Copied

Std. InChIKey:

OZRBELAXOMTWMP-UHFFFAOYSA-N 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:	-2.912	# of Rule of 5 Violations:	3
ACD/LogD (pH 5.5):	-11.27	ACD/LogD (pH 7.4):	-12.40
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	1.00	ACD/KOC (pH 7.4):	1.00
#H bond acceptors:	20	#H bond donors:	11
#Freely Rotating Bonds:	20	Polar Surface Area:	354.37 Å²
Index of Refraction:	1.692	Molar Refractivity:	209.917 cm³
Molar Volume:	547.82 cm³	Polarizability:	83.218 10^-24cm³
Surface Tension:	70.338996887207 dyne/cm	Density:	1.582 g/cm³
Flash Point:	685.871 °C	Enthalpy of Vaporization:	188.287 kJ/mol
Boiling Point:	1210.477 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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Spectra

CIFs

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Publication or Magazine Article	Web-based Article (blog or commentary)
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Toxicology/Environmental Databases	Virtual Library

Patents

Pharmacological Links

SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.78
Other Enzymes	NA, neuraminidase	1a4g	0.05
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
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Serine Proteases	Thrombin	1ba8	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00

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3,3',3'',3'''-[3,8,13,17-Tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13,14,15,20,24-octahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid

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Properties

Spectra

CIFs

Data Sources

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SimBioSys LASSO

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3,3',3'',3'''-[3,8,13,17-Tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13,14,15,20,24-octahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid

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