17-Allyl-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)-1-propen-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^4,9]octacos-18-ene-2,3,10,16-tetrone

ChemSpider ID: 5179
Molecular Formula: C₄₄H₆₉NO₁₂
Average mass: 804.018188 Da
Monoisotopic mass: 803.481995 Da
Systematic name

17-Allyl-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)-1-propen-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^4,9]octacos-18-ene-2,3,10,16-tetrone
SMILES and InChIs

SMILES:

O=C3C(=O)N1CCCCC1C(=O)OC(C(=CC2CCC(O)C(OC)C2)C)C(C)C(O)CC(=O)C(C=C(CC(CC(OC)C4OC3(O)C(C)CC4OC)C)C)C\C=C Copied

Std. InChI:

InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3 Copied

Std. InChIKey:

QJJXYPPXXYFBGM-UHFFFAOYSA-N Copied
Cite this record
CSID:5179, http://www.chemspider.com/Chemical-Structure.5179.html (accessed 10:23, May 25, 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:	4.785	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	4.79	ACD/LogD (pH 7.4):	4.78
ACD/BCF (pH 5.5):	2549.82	ACD/BCF (pH 7.4):	2542.95
ACD/KOC (pH 5.5):	9549.30	ACD/KOC (pH 7.4):	9523.56
#H bond acceptors:	13	#H bond donors:	3
#Freely Rotating Bonds:	10	Polar Surface Area:	178.36 Å²
Index of Refraction:	1.549	Molar Refractivity:	214.131 cm³
Molar Volume:	673.124 cm³	Polarizability:	84.888 10^-24cm³
Surface Tension:	51.2929992675781 dyne/cm	Density:	1.194 g/cm³
Flash Point:	481 °C	Enthalpy of Vaporization:	143.946 kJ/mol
Boiling Point:	871.721 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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Spectra

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Pharmacological Links

SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
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
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	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
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	TK, thymidine kinase	1kim	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
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00

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17-Allyl-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)-1-propen-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^4,9]octacos-18-ene-2,3,10,16-tetrone

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SimBioSys LASSO

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17-Allyl-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)-1-propen-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

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17-Allyl-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)-1-propen-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^4,9]octacos-18-ene-2,3,10,16-tetrone