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CAS 19131-13-6 6-Deoxy-3-O-Methyl-beta-allopyranosyl(1-4)-beta-cyMaronic acid delta-lactone molecular structure lightbox
CAS RN: 19131-13-6

6-Deoxy-3-O-Methyl-beta-allopyranosyl(1-4)-beta-cyMaronic acid delta-lactone

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260106 5mg Out of stock 30 business days Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260213 5mg Out of stock Inquiry
  • Product code: starshine_CAS19131-13-6
  • Purity/Analytical Methods: >99.0%
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19131-13-6 / (4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-one

Standard CAS: 19131-13-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19131-13-6
Multi CAS
No
Molecular Formula
C14H24O8
Molecular Weight
320.340000
Exact Mass
320.147118
SMILES
C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC(=O)C[C@@H]2OC)C)O)OC)O
InChI
InChI=1S/C14H24O8/c1-6-10(16)13(19-4)11(17)14(21-6)22-12-7(2)20-9(15)5-8(12)18-3/h6-8,10-14,16-17H,5H2,1-4H3/t6-,7-,8+,10-,11-,12-,13-,14+/m1/s1
InChIKey
KDFQTPWOAMJVSY-LYCNJRBKSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.93
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
2
Molar refractivity
72.99
TPSA
103.68

LogP / Solubility

WLOGP
-0.8
MLOGP
-0.69
XLogP3
-1
Consensus LogP
-0.83
Log S (ESOL)
-1.06
Class (ESOL)
Soluble
Log S (Ali)
-1.61
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.56
Class (SILICOS-IT)
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)
-5.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
6.5

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