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- Double-bond stereo
- 9 of 9 defined stereocentres

{[(7S,11S,12S,13S,14S,15R,16R,17S,18S)-13-Acetoxy-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,7.0^5,28]triaconta-1(29),2,4,9,1 9,21,25,27-octaen-27-yl]oxy}acetic acid

ChemSpider ID: 4573667
Molecular Formula: C₃₉H₄₉NO₁₄
Average mass: 755.804688 Da
Monoisotopic mass: 755.315308 Da
Systematic name

{[(7S,11S,12S,13S,14S,15R,16R,17S,18S)-13-Acetoxy-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,7.0^5,28]triaconta-1(29),2,4,9,1 9,21,25,27-octaen-27-yl]oxy}acetic acid
SMILES and InChIs

SMILES:

O=C(O)COc1c2c4C(=O)[C@]3(O\C=C/[C@H](OC)[C@@H]([C@@H](OC(=O)C)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H](/C=C\C=C(/C(=O)Nc(c1)c(O)c2c(O)c(c4O3)C)C)C)C)C Copied

Std. InChI:

InChI=1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(51-16-27(42)43)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)52-14-13-25(50-9)19(3)35(53-23(7)41)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,44-47H,16H2,1-9H3,(H,40,49)(H,42,43)/b11-10+,14-13+,18-12+/t17-,19-,20+,21-,25-,31-,32+,35+,39-/m0/s1 Copied

Std. InChIKey:

SQTCRTQCPJICLD-PVZUIDKVSA-N Copied
Cite this record
CSID:4573667, http://www.chemspider.com/Chemical-Structure.4573667.html (accessed 05:45, Jun 20, 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:	1.192	# of Rule of 5 Violations:	3
ACD/LogD (pH 5.5):	-2.19	ACD/LogD (pH 7.4):	-3.54
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:	15	#H bond donors:	6
#Freely Rotating Bonds:	10	Polar Surface Area:	227.61 Å²
Index of Refraction:	1.626	Molar Refractivity:	194.301 cm³
Molar Volume:	548.748 cm³	Polarizability:	77.027 10^-24cm³
Surface Tension:	67.963996887207 dyne/cm	Density:	1.377 g/cm³
Flash Point:	502.371 °C	Enthalpy of Vaporization:	138.153 kJ/mol
Boiling Point:	907.058 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	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
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
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
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	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
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Serine Proteases	Thrombin	1ba8	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Serine Proteases	Trypsin	1bju	0.00

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{[(7S,11S,12S,13S,14S,15R,16R,17S,18S)-13-Acetoxy-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,7.0^5,28]triaconta-1(29),2,4,9,1 9,21,25,27-octaen-27-yl]oxy}acetic acid

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{[(7S,11S,12S,13S,14S,15R,16R,17S,18S)-13-Acetoxy-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,1 9,21,25,27-octaen-27-yl]oxy}acetic acid

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{[(7S,11S,12S,13S,14S,15R,16R,17S,18S)-13-Acetoxy-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,7.0^5,28]triaconta-1(29),2,4,9,1 9,21,25,27-octaen-27-yl]oxy}acetic acid