4-Nitrophenyl {6a-(allyloxy)-10-[(2-fluorobenzyl)oxy]-1,2-bis(4-hydroxybutyl)-4-[(tetrahydro-2H-pyran-2-yloxy)imino]-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-6-yl}(4-fluorobenzyl)carbamate

ChemSpider ID: 2814164
Molecular Formula: C₅₃H₅₉F₂N₃O₁₁
Average mass: 952.045898 Da
Monoisotopic mass: 951.411743 Da
Systematic name

4-Nitrophenyl {6a-(allyloxy)-10-[(2-fluorobenzyl)oxy]-1,2-bis(4-hydroxybutyl)-4-[(tetrahydro-2H-pyran-2-yloxy)imino]-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-6-yl}(4-fluorobenzyl)carbamate
SMILES and InChIs

SMILES:

[O-][N+](=O)c8ccc(OC(=O)N(Cc1ccc(F)cc1)C5C7(OC\C=C)Oc3ccc(OCc2ccccc2F)cc3C6C7C(/C(=NOC4OCCCC4)C5)=C\C(CCCCO)C6CCCCO)cc8 Copied

Std. InChI:

InChI=1S/C53H59F2N3O11/c1-2-28-66-53-48(57(33-35-16-18-38(54)19-17-35)52(61)67-40-22-20-39(21-23-40)58(62)63)32-46(56-69-49-15-7-10-29-64-49)43-30-36(11-5-8-26-59)42(13-6-9-27-60)50(51(43)53)44-31-41(24-25-47(44)68-53)65-34-37-12-3-4-14-45(37)55/h2-4,12,14,16-25,30-31,36,42,48-51,59-60H,1,5-11,13,15,26-29,32-34H2 Copied

Std. InChIKey:

YKADHGUATMMKFE-UHFFFAOYSA-N Copied
Cite this record
CSID:2814164, http://www.chemspider.com/Chemical-Structure.2814164.html (accessed 12:06, Jun 20, 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:	10.627	# of Rule of 5 Violations:	3
ACD/LogD (pH 5.5):	10.63	ACD/LogD (pH 7.4):	10.63
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:	14	#H bond donors:	2
#Freely Rotating Bonds:	24	Polar Surface Area:	174.33 Å²
Index of Refraction:	1.615	Molar Refractivity:	250.077 cm³
Molar Volume:	716.203 cm³	Polarizability:	99.138 10^-24cm³
Surface Tension:	49.6780014038086 dyne/cm	Density:	1.329 g/cm³
Flash Point:	540.3 °C	Enthalpy of Vaporization:	147.991 kJ/mol
Boiling Point:	969.773 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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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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SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
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
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	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	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	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
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	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
Kinases	TK, thymidine kinase	1kim	0.00

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4-Nitrophenyl {6a-(allyloxy)-10-[(2-fluorobenzyl)oxy]-1,2-bis(4-hydroxybutyl)-4-[(tetrahydro-2H-pyran-2-yloxy)imino]-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-6-yl}(4-fluorobenzyl)carbamate

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4-Nitrophenyl {6a-(allyloxy)-10-[(2-fluorobenzyl)oxy]-1,2-bis(4-hydroxybutyl)-4-[(tetrahydro-2H-pyran-2-yloxy)imino]-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-6-yl}(4-fluorobenzyl)carbamate

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