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- Double-bond stereo
- 0 of 9 defined stereocentres

26-(1,3-Dithiolan-2-yl)-2,13,15,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,7.0^5,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaene-6,23-dion e

ChemSpider ID: 280023
Molecular Formula: C₃₈H₄₉NO₁₁S₂
Average mass: 759.925781 Da
Monoisotopic mass: 759.274719 Da
Systematic name

26-(1,3-Dithiolan-2-yl)-2,13,15,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,7.0^5,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaene-6,23-dion e
SMILES and InChIs

SMILES:

O=C1Nc4c(c(O)c3c2c(OC(OC=CC(OC)C(C)C(O)C(C)C(O)C(C)C(O)C(C=CC=C1C)C)(C2=O)C)c(c(O)c3c4O)C)C5SCCS5 Copied

Std. InChI:

InChI=1S/C38H49NO11S2/c1-16-10-9-11-17(2)36(47)39-27-26(37-51-14-15-52-37)32(44)23-24(33(27)45)31(43)21(6)34-25(23)35(46)38(7,50-34)49-13-12-22(48-8)18(3)29(41)20(5)30(42)19(4)28(16)40/h9-13,16,18-20,22,28-30,37,40-45H,14-15H2,1-8H3,(H,39,47) Copied

Std. InChIKey:

JBKKSTDPUVKULF-UHFFFAOYSA-N Copied
Cite this record
CSID:280023, http://www.chemspider.com/Chemical-Structure.280023.html (accessed 14:32, May 25, 2012) Copied

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

ACD/LogP:	4.206	# of Rule of 5 Violations:	3
ACD/LogD (pH 5.5):	3.41	ACD/LogD (pH 7.4):	1.76
ACD/BCF (pH 5.5):	148.30	ACD/BCF (pH 7.4):	3.34
ACD/KOC (pH 5.5):	740.37	ACD/KOC (pH 7.4):	16.65
#H bond acceptors:	12	#H bond donors:	7
#Freely Rotating Bonds:	8	Polar Surface Area:	245.84 Å²
Index of Refraction:	1.679	Molar Refractivity:	201.451 cm³
Molar Volume:	533.411 cm³	Polarizability:	79.862 10^-24cm³
Surface Tension:	75.6279983520508 dyne/cm	Density:	1.425 g/cm³
Flash Point:	532.154 °C	Enthalpy of Vaporization:	145.856 kJ/mol
Boiling Point:	956.305 °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	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.02
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
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	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
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Serine Proteases	Thrombin	1ba8	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	TK, thymidine kinase	1kim	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
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00

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26-(1,3-Dithiolan-2-yl)-2,13,15,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,7.0^5,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaene-6,23-dion e

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26-(1,3-Dithiolan-2-yl)-2,13,15,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaene-6,23-dion e

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26-(1,3-Dithiolan-2-yl)-2,13,15,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,7.0^5,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaene-6,23-dion e