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CAS 149368-03-6 chondroitin disaccharide (delta-Di-diSD, sodium salt) molecular structure lightbox
CAS RN: 149368-03-6

chondroitin disaccharide (delta-Di-diSD, sodium salt)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260328 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS149368-03-6
  • Purity/Analytical Methods: >99.0%
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149368-03-6 / trisodium;(2R,3R,4S)-2-[(2R,3R,4S,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfonatooxyhexan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate

Standard CAS: 149368-03-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
149368-03-6
Multi CAS
No
Molecular Formula
C14H18NNa3O17S2
Molecular Weight
605.400000
Exact Mass
604.970923
SMILES
CC(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](COS(=O)(=O)[O-])O)O)O[C@H]1[C@@H]([C@H](C=C(O1)C(=O)[O-])O)OS(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChI
InChI=1S/C14H21NO17S2.3Na/c1-5(17)15-6(3-16)11(10(20)8(19)4-29-33(23,24)25)31-14-12(32-34(26,27)28)7(18)2-9(30-14)13(21)22;;;/h2-3,6-8,10-12,14,18-20H,4H2,1H3,(H,15,17)(H,21,22)(H,23,24,25)(H,26,27,28);;;/q;3*+1/p-3/t6-,7-,8+,10-,11+,12+,14-;;;/m0.../s1
InChIKey
BYUWGIHSRHHLGW-FGUHDXTCSA-K

Computed Properties

Structural Parameters

Heavy atom count
37
Fraction Csp3
0.64
Rotatable bonds
13
H-bond acceptors
17
H-bond donors
4
Molar refractivity
94.74
TPSA
298.31

LogP / Solubility

WLOGP
-15.52
MLOGP
-13.61
XLogP3
-15.52
Consensus LogP
-14.88
Log S (ESOL)
7.04
Class (ESOL)
Highly soluble
Log S (Ali)
6.68
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
7.72
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)
-17.43

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
7.5

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