CAS RN: 207511-08-8
MALTOTRIOSE HYDRATE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS207511-08-8
- Purity/Analytical Methods: >99.0%
207511-08-8 / (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;hydrate
Basic Information
CAS
207511-08-8
Multi CAS
No
Molecular Formula
C18H34O17
Molecular Weight
522.500000
Exact Mass
522.179600
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O.O
InChI
InChI=1S/C18H32O16.H2O/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24;/h4-29H,1-3H2;1H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-;/m1./s1
InChIKey
HNKASWRMLBJLKJ-HNNWOXMSSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Fraction Csp3
1
Rotatable bonds
7
H-bond acceptors
16
H-bond donors
11
Molar refractivity
104.87
TPSA
300.18
LogP / Solubility
WLOGP
-8.4
MLOGP
-7.35
XLogP3
-8.4
Consensus LogP
-8.05
Log S (ESOL)
2.67
Class (ESOL)
Highly soluble
Log S (Ali)
2.22
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
3.07
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)
-11.87
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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