3-Buten-1-yl [6a-(allyloxy)-10-(3-formylphenoxy)-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](1-naphthylmethyl)carbamate

ChemSpider ID: 2791118
Molecular Formula: C₅₄H₆₄N₂O₉
Average mass: 885.093994 Da
Monoisotopic mass: 884.461182 Da
Systematic name

3-Buten-1-yl [6a-(allyloxy)-10-(3-formylphenoxy)-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](1-naphthylmethyl)carbamate
SMILES and InChIs

SMILES:

O=Cc7cc(Oc4ccc5OC3(OC\C=C)C6C(/C(=NOC(C)(C)C)CC3N(C(=O)OCC\C=C)Cc2c1ccccc1ccc2)=C\C(C(C6c5c4)CCCCO)CCCCO)ccc7 Copied

Std. InChI:

InChI=1S/C54H64N2O9/c1-6-8-30-61-52(60)56(35-40-21-16-20-38-18-9-10-23-43(38)40)49-34-47(55-65-53(3,4)5)45-32-39(19-11-13-27-57)44(24-12-14-28-58)50-46-33-42(63-41-22-15-17-37(31-41)36-59)25-26-48(46)64-54(49,51(45)50)62-29-7-2/h6-7,9-10,15-18,20-23,25-26,31-33,36,39,44,49-51,57-58H,1-2,8,11-14,19,24,27-30,34-35H2,3-5H3 Copied

Std. InChIKey:

AQTWCHGSFWAJDB-UHFFFAOYSA-N Copied
Cite this record
CSID:2791118, http://www.chemspider.com/Chemical-Structure.2791118.html (accessed 04:26, Jun 20, 2013) Copied

ChemSpider Searches

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

ACD/LogP:	12.343	# of Rule of 5 Violations:	3
ACD/LogD (pH 5.5):	12.34	ACD/LogD (pH 7.4):	12.34
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:	25	Polar Surface Area:	136.35 Å²
Index of Refraction:	1.591	Molar Refractivity:	251.089 cm³
Molar Volume:	742.711 cm³	Polarizability:	99.539 10^-24cm³
Surface Tension:	44.6910018920898 dyne/cm	Density:	1.192 g/cm³
Flash Point:	516.295 °C	Enthalpy of Vaporization:	141.733 kJ/mol
Boiling Point:	930.082 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Click to predict properties on the Chemicalize site

Spectra

CIFs

Patents	Personal Collections
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
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Patents

Pharmacological Links

SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
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
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	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
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	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
Other Enzymes	InhA, enoyl ACP reductase	1p44	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	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	ER, estrogen receptor; antagonist	3ert	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00

Generate Leads

Want to comment
on this record?

3-Buten-1-yl [6a-(allyloxy)-10-(3-formylphenoxy)-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](1-naphthylmethyl)carbamate

SMILES:

Std. InChI:

Std. InChIKey:

ChemSpider Searches

Search ChemSpider for:

Search external sites for this structure:

Properties

Spectra

CIFs

Data Sources

Patents

Pharmacological Links

SimBioSys LASSO

Want to commenton this record?

3-Buten-1-yl [6a-(allyloxy)-10-(3-formylphenoxy)-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](1-naphthylmethyl)carbamate

SMILES:

Std. InChI:

Std. InChIKey:

Search ChemSpider for:

Search external sites for this structure:

Want to comment
on this record?