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CAS 56119-30-3 Ethyl 2,3-di-O-benzoyl-4,6-O-benzylidene-β-D-thiogalactopyranoside molecular structure lightbox
CAS RN: 56119-30-3

Ethyl 2,3-di-O-benzoyl-4,6-O-benzylidene-β-D-thiogalactopyranoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260331 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS56119-30-3
  • Purity/Analytical Methods: >99.0%
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56119-30-3 / [(4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate

Standard CAS: 56119-30-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
56119-30-3
Multi CAS
Yes
Molecular Formula
C29H28O7S
Molecular Weight
520.600000
Exact Mass
520.155574
InChI
InChI=1S/C29H28O7S/c1-2-37-29-25(35-27(31)20-14-8-4-9-15-20)24(34-26(30)19-12-6-3-7-13-19)23-22(33-29)18-32-28(36-23)21-16-10-5-11-17-21/h3-17,22-25,28-29H,2,18H2,1H3/t22-,23+,24+,25-,28?,29+/m1/s1
InChIKey
ZRMRTIABQQKBAN-WCBUPMEYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
18
Fraction Csp3
0.31
Rotatable bonds
7
H-bond acceptors
8
Molar refractivity
138.09
TPSA
80.29

LogP / Solubility

WLOGP
5.03
MLOGP
4.46
XLogP3
5.5
Consensus LogP
5
Log S (ESOL)
-6.13
Class (ESOL)
Insoluble
Log S (Ali)
-7.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.06
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.32

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
8

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