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CAS 160227-12-3 Gal[2346Ac]β(1-4)Glc[236Ac]-β-MP molecular structure lightbox
CAS RN: 160227-12-3

Gal[2346Ac]β(1-4)Glc[236Ac]-β-MP

CAS 160227-12-3, known as Gal[2346Ac]β(1-4)Glc[236Ac]-β-MP, is a chemical compound with a molecular formula of C33H42O19 and a molecular weight of 742.68  . Starshine Chemical supplies premium 160227-12-3 directly from stock, offering flexible packaging sizes and various purity grades (e.g., ≥95%) to meet your exact R&D and manufacturing needs.

  • Product code: ICTM1694
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160227-12-3 / [(2S,3R,4S,5S,6S)-4,5-diacetyloxy-6-(4-methoxyphenoxy)-3-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

Standard CAS: 160227-12-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
160227-12-3
Multi CAS
No
Molecular Formula
C33H42O19
Molecular Weight
742.700000
Exact Mass
742.232029
SMILES
CC(=O)OC[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC2=CC=C(C=C2)OC)OC(=O)C)OC(=O)C)O[C@H]3[C@H]([C@H]([C@H]([C@@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C33H42O19/c1-15(34)42-13-24-26(44-17(3)36)28(45-18(4)37)31(48-21(7)40)33(51-24)52-27-25(14-43-16(2)35)50-32(49-23-11-9-22(41-8)10-12-23)30(47-20(6)39)29(27)46-19(5)38/h9-12,24-33H,13-14H2,1-8H3/t24-,25-,26-,27+,28-,29-,30-,31-,32+,33-/m0/s1
InChIKey
CHQFKIZJLSSYAP-JWSQQRBLSA-N

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
14
H-bond acceptors
19
Molar refractivity
166.85
TPSA
230.25

LogP / Solubility

WLOGP
0.69
MLOGP
0.68
XLogP3
1.1
Consensus LogP
0.82
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.74
Class (SILICOS-IT)
Insoluble

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)
-6.76

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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