N-[6a-(Allyloxy)-10-(4-biphenylyloxy)-1,2-bis(4-hydroxybutyl)-4-{[(2-methyl-2-propanyl)oxy]imino}-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-6-yl]-N-(1,3-benzodioxol-5-ylmethyl)dodecanamide

ChemSpider ID: 2778941
Molecular Formula: C₆₃H₈₂N₂O₉
Average mass: 1011.333191 Da
Monoisotopic mass: 1010.602051 Da
Systematic name

N-[6a-(Allyloxy)-10-(4-biphenylyloxy)-1,2-bis(4-hydroxybutyl)-4-{[(2-methyl-2-propanyl)oxy]imino}-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-6-yl]-N-(1,3-benzodioxol-5-ylmethyl)dodecanamide
SMILES and InChIs

SMILES:

O=C(N(C5CC(=NOC(C)(C)C)\C3=C\C(C(C4c6cc(Oc2ccc(c1ccccc1)cc2)ccc6OC5(OC\C=C)C34)CCCCO)CCCCO)Cc8ccc7OCOc7c8)CCCCCCCCCCC Copied

Std. InChI:

InChI=1S/C63H82N2O9/c1-6-8-9-10-11-12-13-14-18-27-59(68)65(43-45-28-34-56-57(39-45)70-44-69-56)58-42-54(64-74-62(3,4)5)52-40-48(25-19-21-36-66)51(26-20-22-37-67)60-53-41-50(33-35-55(53)73-63(58,61(52)60)71-38-7-2)72-49-31-29-47(30-32-49)46-23-16-15-17-24-46/h7,15-17,23-24,28-35,39-41,48,51,58,60-61,66-67H,2,6,8-14,18-22,25-27,36-38,42-44H2,1,3-5H3 Copied

Std. InChIKey:

GWAQXHGNFSWJEK-UHFFFAOYSA-N Copied
Cite this record
CSID:2778941, http://www.chemspider.com/Chemical-Structure.2778941.html (accessed 21:09, 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:	15.524	# of Rule of 5 Violations:	3
ACD/LogD (pH 5.5):	15.52	ACD/LogD (pH 7.4):	15.52
ACD/BCF (pH 5.5):	1000000.00	ACD/BCF (pH 7.4):	1000000.00
ACD/KOC (pH 5.5):	10000000.00	ACD/KOC (pH 7.4):	10000000.00
#H bond acceptors:	11	#H bond donors:	2
#Freely Rotating Bonds:	31	Polar Surface Area:	128.51 Å²
Index of Refraction:	1.585	Molar Refractivity:	290.559 cm³
Molar Volume:	867.319 cm³	Polarizability:	115.187 10^-24cm³
Surface Tension:	43.4300003051758 dyne/cm	Density:	1.166 g/cm³
Flash Point:	551.871 °C	Enthalpy of Vaporization:	151.047 kJ/mol
Boiling Point:	988.907 °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)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
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Ligand/binding/crystal Structure Databases	Metabolic Pathways
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Pharmacological Links

SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.03
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
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
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	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	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
Serine Proteases	Trypsin	1bju	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	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
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	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
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00

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N-[6a-(Allyloxy)-10-(4-biphenylyloxy)-1,2-bis(4-hydroxybutyl)-4-{[(2-methyl-2-propanyl)oxy]imino}-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-6-yl]-N-(1,3-benzodioxol-5-ylmethyl)dodecanamide

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N-[6a-(Allyloxy)-10-(4-biphenylyloxy)-1,2-bis(4-hydroxybutyl)-4-{[(2-methyl-2-propanyl)oxy]imino}-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-6-yl]-N-(1,3-benzodioxol-5-ylmethyl)dodecanamide

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