(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-Dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-8-methyl-2-(2-thienylmethyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9(2H,8H)-tetrone

ChemSpider ID: 5078484
Molecular Formula: C₂₇H₂₃Cl₂IN₂O₆S
Average mass: 701.356812 Da
Monoisotopic mass: 699.969849 Da
Systematic name

(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-Dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-8-methyl-2-(2-thienylmethyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9(2H,8H)-tetrone
SMILES and InChIs

SMILES:

Ic1cc(cc(OC)c1O)[C@H]5C\3=C\C[C@@H]2C(=O)N(C(=O)[C@@H]2[C@@H]/3C[C@@]4(Cl)C(=O)N(C(=O)[C@]45Cl)C)Cc6sccc6 Copied

Std. InChI:

InChI=1S/C27H23Cl2IN2O6S/c1-31-24(36)26(28)10-16-14(5-6-15-19(16)23(35)32(22(15)34)11-13-4-3-7-39-13)20(27(26,29)25(31)37)12-8-17(30)21(33)18(9-12)38-2/h3-5,7-9,15-16,19-20,33H,6,10-11H2,1-2H3/t15-,16+,19-,20-,26+,27-/m0/s1 Copied

Std. InChIKey:

BVKFQGGFMYFYQJ-BWTCEHKJSA-N Copied
Cite this record
CSID:5078484, http://www.chemspider.com/Chemical-Structure.5078484.html (accessed 15:37, May 19, 2013) 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:	3.9	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	3.90	ACD/LogD (pH 7.4):	3.87
ACD/BCF (pH 5.5):	541.72	ACD/BCF (pH 7.4):	503.93
ACD/KOC (pH 5.5):	3150.07	ACD/KOC (pH 7.4):	2930.35
#H bond acceptors:	8	#H bond donors:	1
#Freely Rotating Bonds:	5	Polar Surface Area:	132.46 Å²
Index of Refraction:	1.738	Molar Refractivity:	153.85 cm³
Molar Volume:	382.294 cm³	Polarizability:	60.991 10^-24cm³
Surface Tension:	82.6800003051758 dyne/cm	Density:	1.835 g/cm³
Flash Point:	441.229 °C	Enthalpy of Vaporization:	121.241 kJ/mol
Boiling Point:	805.961 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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Spectra

CIFs

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Pharmacological Links

SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.04
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	HIVRT, HIV reverse transcriptase	1rt1	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	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
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Serine Proteases	Thrombin	1ba8	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Serine Proteases	Trypsin	1bju	0.00

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(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-Dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-8-methyl-2-(2-thienylmethyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9(2H,8H)-tetrone

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SimBioSys LASSO

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(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-Dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-8-methyl-2-(2-thienylmethyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9(2H,8H)-tetrone

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