6-(3-Hydroxyphenyl)-6a-methyl-2-(3-nitrophenyl)-8-phenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9(2H,8H)-tetrone

ChemSpider ID: 3342035
Molecular Formula: C₃₃H₂₇N₃O₇
Average mass: 577.583374 Da
Monoisotopic mass: 577.184875 Da
Systematic name

6-(3-Hydroxyphenyl)-6a-methyl-2-(3-nitrophenyl)-8-phenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9(2H,8H)-tetrone
SMILES and InChIs

SMILES:

[O-][N+](=O)c1cccc(c1)N4C(=O)C5C/C=C3/C(c2cccc(O)c2)C6(C(=O)N(C(=O)C6CC3C5C4=O)c7ccccc7)C Copied

Std. InChI:

InChI=1S/C33H27N3O7/c1-33-26(30(39)35(32(33)41)19-8-3-2-4-9-19)17-25-23(28(33)18-7-5-12-22(37)15-18)13-14-24-27(25)31(40)34(29(24)38)20-10-6-11-21(16-20)36(42)43/h2-13,15-16,24-28,37H,14,17H2,1H3 Copied

Std. InChIKey:

YHGSMHPJSDNMML-UHFFFAOYSA-N Copied
Cite this record
CSID:3342035, http://www.chemspider.com/Chemical-Structure.3342035.html (accessed 17:20, May 23, 2013) Copied

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

ACD/LogP:	5.939	# of Rule of 5 Violations:	3
ACD/LogD (pH 5.5):	5.94	ACD/LogD (pH 7.4):	5.94
ACD/BCF (pH 5.5):	19228.29	ACD/BCF (pH 7.4):	19155.93
ACD/KOC (pH 5.5):	40553.20	ACD/KOC (pH 7.4):	40400.58
#H bond acceptors:	10	#H bond donors:	1
#Freely Rotating Bonds:	5	Polar Surface Area:	140.81 Å²
Index of Refraction:	1.733	Molar Refractivity:	152.837 cm³
Molar Volume:	381.837 cm³	Polarizability:	60.589 10^-24cm³
Surface Tension:	82.2779998779297 dyne/cm	Density:	1.513 g/cm³
Flash Point:	497.015 °C	Enthalpy of Vaporization:	135.02 kJ/mol
Boiling Point:	898.203 °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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Drugs or Compounds in Development	Imaging Agents
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Pharmacological Links

SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.08
Other Enzymes	AChE, acetylcholinesterase	1eve	0.04
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
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
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	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
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	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
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Serine Proteases	Thrombin	1ba8	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	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	GR, glucocorticoid receptor	1m2z	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	TK, thymidine kinase	1kim	0.00

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6-(3-Hydroxyphenyl)-6a-methyl-2-(3-nitrophenyl)-8-phenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9(2H,8H)-tetrone

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6-(3-Hydroxyphenyl)-6a-methyl-2-(3-nitrophenyl)-8-phenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9(2H,8H)-tetrone

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