CAS RN: 59432-60-9

1F-fructofuranosylnystose

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  • Product code: starshine_CAS59432-60-9
  • Purity/Analytical Methods: >99.0%
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59432-60-9 / (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 59432-60-9 Multi CAS: Yes

Basic Information

CAS
59432-60-9
Multi CAS
Yes
Molecular Formula
C30H52O26
Molecular Weight
828.700000
Exact Mass
828.274682
InChI
InChI=1S/C30H52O26/c31-1-10-15(37)20(42)21(43)26(51-10)56-30(25(47)19(41)14(5-35)55-30)9-50-29(24(46)18(40)13(4-34)54-29)8-49-28(23(45)17(39)12(3-33)53-28)7-48-27(6-36)22(44)16(38)11(2-32)52-27/h10-26,31-47H,1-9H2/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21-,22+,23+,24+,25+,26-,27-,28-,29-,30+/m1/s1
InChIKey
QNTKVQQLMHZOKP-NEJDVEAASA-N

Computed Properties

Structural Parameters

Heavy atom count
56
Fraction Csp3
1
Rotatable bonds
17
H-bond acceptors
26
H-bond donors
17
Molar refractivity
166.61
TPSA
426.98

LogP / Solubility

WLOGP
-11.92
MLOGP
-10.41
XLogP3
-9.2
Consensus LogP
-10.51
Log S (ESOL)
3.65
Class (ESOL)
Highly soluble
Log S (Ali)
2.25
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.81
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-16.24

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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