CAS RN: 386229-69-2

SUCROSE HEPTASULFATE, POTASSIUM SALT, TECHNICAL GRADE

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  • Product code: starshine_CAS386229-69-2
  • Purity/Analytical Methods: >99.0%
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386229-69-2 / heptapotassium;[2-[3,4-disulfonatooxy-2,5-bis(sulfonatooxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3,5-disulfonatooxyoxan-4-yl] sulfate

Standard CAS: 386229-69-2 Multi CAS: Yes

Basic Information

CAS
386229-69-2
Multi CAS
Yes
Molecular Formula
C12H15K7O32S7
Molecular Weight
1169.400000
Exact Mass
1167.505087
InChI
InChI=1S/C12H22O32S7.7K/c13-1-4-6(40-47(20,21)22)8(42-49(26,27)28)9(43-50(29,30)31)11(37-4)39-12(3-36-46(17,18)19)10(44-51(32,33)34)7(41-48(23,24)25)5(38-12)2-35-45(14,15)16;;;;;;;/h4-11,13H,1-3H2,(H,14,15,16)(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)(H,29,30,31)(H,32,33,34);;;;;;;/q;7*+1/p-7/t4-,5-,6-,7-,8+,9-,10+,11-,12+;;;;;;;/m1......./s1
InChIKey
QRADSVFOARSADG-DCGPNBBASA-G

Computed Properties

Structural Parameters

Heavy atom count
58
Fraction Csp3
1
Rotatable bonds
19
H-bond acceptors
32
H-bond donors
1
Molar refractivity
128.59
TPSA
512.93

LogP / Solubility

WLOGP
-29.98
MLOGP
-26.26
XLogP3
-29.98
Consensus LogP
-28.74
Log S (ESOL)
13.05
Class (ESOL)
Highly soluble
Log S (Ali)
12.49
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
15.34
Class (SILICOS-IT)
Highly 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)
-31.14

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
8.5

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