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CAS 14227-66-8 ACETOBROMOCELLOBIOSE molecular structure lightbox
CAS RN: 14227-66-8

ACETOBROMOCELLOBIOSE

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Batchno.20260215 1g In stock Inquiry
Batchno.20260404 5g In stock Inquiry
  • Product code: starshine_CAS14227-66-8
  • Purity/Analytical Methods: >99.0%
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14227-66-8 / [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-bromooxan-3-yl]oxyoxan-2-yl]methyl acetate

Standard CAS: 14227-66-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
14227-66-8
Multi CAS
No
Molecular Formula
C26H35BrO17
Molecular Weight
699.400000
Exact Mass
698.105760
SMILES
CC(=O)OC[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]2OC(=O)C)OC(=O)C)Br)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C26H35BrO17/c1-10(28)35-8-17-20(21(38-13(4)31)23(25(27)42-17)40-15(6)33)44-26-24(41-16(7)34)22(39-14(5)32)19(37-12(3)30)18(43-26)9-36-11(2)29/h17-26H,8-9H2,1-7H3/t17-,18-,19-,20-,21+,22+,23-,24-,25+,26+/m1/s1
InChIKey
NLFHLQWXGDPOME-VRECAULFSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Fraction Csp3
0.73
Rotatable bonds
11
H-bond acceptors
17
Molar refractivity
142.16
TPSA
211.79

LogP / Solubility

MLOGP
0.06
XLogP3
0.2
Consensus LogP
0.09
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.53
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.99

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
9

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