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- 18 of 20 defined stereocentres

(1S,3R,5R,6S,8R,10R,11S,15R,16S,20R,21R,22R,23R,24R,25R,26R,27R,28R)-5,10,15,20-Tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.2^3,6.2^8,11.2^13,16]octacosane-21,22,23,24,25,2 6,27,28-octol (non-preferred name)

ChemSpider ID: 388477
Molecular Formula: C₂₄H₄₀O₂₀
Monoisotopic mass: 648.211304 Da
Systematic name

(1S,3R,5R,6S,8R,10R,11S,15R,16S,20R,21R,22R,23R,24R,25R,26R,27R,28R)-5,10,15,20-Tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.2^3,6.2^8,11.2^13,16]octacosane-21,22,23,24,25,2 6,27,28-octol (non-preferred name)
SMILES and InChIs

SMILES:

O1[C@H](CO)[C@H]2O[C@H]5O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](OC3O[C@@H]([C@@H](OC1[C@H](O)[C@H]2O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]4O)[C@H](O)[C@H]5O Copied

Std. InChI:

InChI=1S/C24H40O20/c25-1-5-17-9(29)13(33)21(37-5)42-18-6(2-26)39-23(15(35)11(18)31)44-20-8(4-28)40-24(16(36)12(20)32)43-19-7(3-27)38-22(41-17)14(34)10(19)30/h5-36H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23?,24?/m1/s1 Copied

Std. InChIKey:

CKMNPXWFAZLBNK-OGPYAYRASA-N 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:	-8.561	# of Rule of 5 Violations:	3
ACD/LogD (pH 5.5):	-8.56	ACD/LogD (pH 7.4):	-8.56
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:	12
#Freely Rotating Bonds:	16	Polar Surface Area:	316.6 Å²
Index of Refraction:	1.591	Molar Refractivity:	134.925 cm³
Molar Volume:	399.299 cm³	Polarizability:	53.488 10^-24cm³
Surface Tension:	73.859001159668 dyne/cm	Density:	1.624 g/cm³
Flash Point:	624.778 °C	Enthalpy of Vaporization:	184.431 kJ/mol
Boiling Point:	1109.459 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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Spectra

CIFs

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Patents

Pharmacological Links

SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.89
Other Enzymes	NA, neuraminidase	1a4g	0.05
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.02
Kinases	HSP90, human heat shock protein 90	1uy6	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
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Metalloenzymes	ADA, adenosine deaminase	1stw	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	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	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	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
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Serine Proteases	Trypsin	1bju	0.00
Serine Proteases	Thrombin	1ba8	0.00

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(1S,3R,5R,6S,8R,10R,11S,15R,16S,20R,21R,22R,23R,24R,25R,26R,27R,28R)-5,10,15,20-Tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.2^3,6.2^8,11.2^13,16]octacosane-21,22,23,24,25,2 6,27,28-octol (non-preferred name)

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Names and Identifiers

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Properties

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CIFs

Data Sources

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SimBioSys LASSO

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(1S,3R,5R,6S,8R,10R,11S,15R,16S,20R,21R,22R,23R,24R,25R,26R,27R,28R)-5,10,15,20-Tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosane-21,22,23,24,25,2 6,27,28-octol (non-preferred name)

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(1S,3R,5R,6S,8R,10R,11S,15R,16S,20R,21R,22R,23R,24R,25R,26R,27R,28R)-5,10,15,20-Tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.2^3,6.2^8,11.2^13,16]octacosane-21,22,23,24,25,2 6,27,28-octol (non-preferred name)