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CAS 6471-60-9 maltononaose molecular structure lightbox
CAS RN: 6471-60-9

maltononaose

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  • Product code: starshine_CAS6471-60-9
  • Purity/Analytical Methods: >99.0%
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6471-60-9 / (2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal

Standard CAS: 6471-60-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6471-60-9
Multi CAS
Yes
Molecular Formula
C54H92O46
Molecular Weight
1477.300000
Exact Mass
1476.485975
InChI
InChI=1S/C54H92O46/c55-1-11-21(64)28(71)35(78)47(86-11)85-10-20(95-48-36(79)29(72)22(65)12(2-56)87-48)44(98-51-39(82)32(75)25(68)15(5-59)90-51)42(96-49-37(80)30(73)23(66)13(3-57)88-49)18(8-62)93-54-46(100-53-41(84)34(77)27(70)17(7-61)92-53)45(99-52-40(83)33(76)26(69)16(6-60)91-52)43(19(9-63)94-54)97-50-38(81)31(74)24(67)14(4-58)89-50/h8,11-61,63-84H,1-7,9-10H2/t11-,12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45+,46-,47+,48-,49-,50-,51-,52-,53-,54+/m1/s1
InChIKey
KNBVLVBOKWRYEP-XYLDXDTCSA-N

Computed Properties

Structural Parameters

Heavy atom count
100
Fraction Csp3
0.98
Rotatable bonds
29
H-bond acceptors
46
H-bond donors
29
Molar refractivity
298.24
TPSA
751.42

LogP / Solubility

WLOGP
-20.79
MLOGP
-18.14
XLogP3
-16.7
Consensus LogP
-18.54
Log S (ESOL)
6.01
Class (ESOL)
Highly soluble
Log S (Ali)
3.33
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
4.51
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)
-26.49

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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