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CAS 12678-07-8 Chondroitin sulfate C sodium salt molecular structure lightbox
CAS RN: 12678-07-8

Chondroitin sulfate C sodium salt

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250422 250mg / 1g / 5g / 25g / 100g Confirm by inquiry Shanghai, Shandong, Guangdong, Chongqing Inquiry
  • Product code: starshine_CAS12678-07-8
  • Purity/Analytical Methods: >99.0%
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12678-07-8 / 3-[3-acetamido-4-[5-[3-acetamido-4-[5-[3-acetamido-4,5-dihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-carboxylato-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-carboxylato-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate

Standard CAS: 12678-07-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
12678-07-8
Multi CAS
No
Molecular Formula
C42H59N3O43S3-6
Molecular Weight
1390.100000
Exact Mass
1389.168441
SMILES
CC(=O)NC1C(C(C(OC1OC2C(C(C(OC2C(=O)[O-])OC3C(C(OC(C3O)COS(=O)(=O)[O-])OC4C(C(C(OC4C(=O)[O-])OC5C(C(OC(C5O)COS(=O)(=O)[O-])OC6C(C(C(OC6C(=O)[O-])O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)COS(=O)(=O)[O-])O)O
InChI
InChI=1S/C42H65N3O43S3/c1-7(46)43-13-19(52)16(49)10(4-75-89(66,67)68)78-38(13)84-29-21(54)24(57)41(87-32(29)35(61)62)83-27-15(45-9(3)48)40(80-12(18(27)51)6-77-91(72,73)74)86-30-22(55)25(58)42(88-33(30)36(63)64)82-26-14(44-8(2)47)39(79-11(17(26)50)5-76-90(69,70)71)85-28-20(53)23(56)37(65)81-31(28)34(59)60/h10-33,37-42,49-58,65H,4-6H2,1-3H3,(H,43,46)(H,44,47)(H,45,48)(H,59,60)(H,61,62)(H,63,64)(H,66,67,68)(H,69,70,71)(H,72,73,74)/p-6
InChIKey
ABHQVWCLVQDEKE-UHFFFAOYSA-H

Computed Properties

Structural Parameters

Heavy atom count
91
Fraction Csp3
0.86
Rotatable bonds
25
H-bond acceptors
43
H-bond donors
14
Molar refractivity
253.4
TPSA
731.04

LogP / Solubility

WLOGP
-18.94
MLOGP
-16.53
XLogP3
-12.6
Consensus LogP
-16.02
Log S (ESOL)
5.13
Class (ESOL)
Highly soluble
Log S (Ali)
2.72
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
4.03
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)
-24.65

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
10

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