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N-{(2R,20R)-16-Amino-2-hydroxy-6,20-bis[(1R)-1-hydroxyethyl]-23-[2-(4-hydroxyphenyl)ethyl]-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}- 4''-(pentyloxy)-1,1':4',1''-terphenyl-4-carboxamide

ChemSpider ID: 425465
Molecular Formula: C₅₇H₇₂N₈O₁₂
Average mass: 1061.228027 Da
Monoisotopic mass: 1060.526978 Da
Systematic name

N-{(2R,20R)-16-Amino-2-hydroxy-6,20-bis[(1R)-1-hydroxyethyl]-23-[2-(4-hydroxyphenyl)ethyl]-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}- 4''-(pentyloxy)-1,1':4',1''-terphenyl-4-carboxamide
SMILES and InChIs

SMILES:

O=C4N7C(C(=O)NCCCC(NC(=O)c3ccc(c2ccc(c1ccc(OCCCCC)cc1)cc2)cc3)C(=O)NC(C(=O)N6C(C(=O)NC(C(=O)N[C@@H]4C(O)C)CCc5ccc(O)cc5)C[C@@H](O)C6)[C@H](O)C)CC(N)C7 Copied

Std. InChI:

InChI=1S/C57H72N8O12/c1-4-5-6-28-77-44-24-20-39(21-25-44)37-14-12-36(13-15-37)38-16-18-40(19-17-38)51(70)60-45-8-7-27-59-54(73)47-29-41(58)31-64(47)56(75)49(33(2)66)63-53(72)46(26-11-35-9-22-42(68)23-10-35)61-55(74)48-30-43(69)32-65(48)57(76)50(34(3)67)62-52(45)71/h9-10,12-25,33-34,41,43,45-50,66-69H,4-8,11,26-32,58H2,1-3H3,(H,59,73)(H,60,70)(H,61,74)(H,62,71)(H,63,72)/t33?,34-,41?,43-,45?,46?,47?,48?,49-,50?/m1/s1 Copied

Std. InChIKey:

RTOCQQRWCAZRTL-GFSKVNCSSA-N Copied
Cite this record
CSID:425465, http://www.chemspider.com/Chemical-Structure.425465.html (accessed 11:14, May 18, 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:	-1.385	# of Rule of 5 Violations:	3
ACD/LogD (pH 5.5):	-4.37	ACD/LogD (pH 7.4):	-3.09
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	1.00	ACD/KOC (pH 7.4):	1.00
#H bond acceptors:	20	#H bond donors:	11
#Freely Rotating Bonds:	19	Polar Surface Area:	302.29 Å²
Index of Refraction:	1.664	Molar Refractivity:	285.673 cm³
Molar Volume:	770.377 cm³	Polarizability:	113.25 10^-24cm³
Surface Tension:	76.6949996948242 dyne/cm	Density:	1.378 g/cm³
Flash Point:	780.954 °C	Enthalpy of Vaporization:	216.777 kJ/mol
Boiling Point:	1367.695 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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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
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
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	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
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	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
Serine Proteases	Thrombin	1ba8	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
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00

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N-{(2R,20R)-16-Amino-2-hydroxy-6,20-bis[(1R)-1-hydroxyethyl]-23-[2-(4-hydroxyphenyl)ethyl]-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}- 4''-(pentyloxy)-1,1':4',1''-terphenyl-4-carboxamide

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N-{(2R,20R)-16-Amino-2-hydroxy-6,20-bis[(1R)-1-hydroxyethyl]-23-[2-(4-hydroxyphenyl)ethyl]-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}- 4''-(pentyloxy)-1,1':4',1''-terphenyl-4-carboxamide

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