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CAS 1311473-28-5 Perisesaccharide C molecular structure lightbox
CAS RN: 1311473-28-5

Perisesaccharide C

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2 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS1311473-28-5
  • Purity/Analytical Methods: >99.0%
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1311473-28-5 / (4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-one

Standard CAS: 1311473-28-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1311473-28-5
Multi CAS
No
Molecular Formula
C35H60O17
Molecular Weight
752.800000
Exact Mass
752.383050
SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4OC)O[C@@H]5[C@H](OC(=O)C[C@H]5OC)C)C)C)C)O)OC)O
InChI
InChI=1S/C35H60O17/c1-15-28(37)34(43-10)29(38)35(48-15)52-33-19(5)47-27(14-23(33)42-9)51-32-18(4)46-26(13-22(32)41-8)50-31-17(3)45-25(12-21(31)40-7)49-30-16(2)44-24(36)11-20(30)39-6/h15-23,25-35,37-38H,11-14H2,1-10H3/t15-,16-,17-,18-,19-,20-,21+,22+,23+,25+,26+,27+,28+,29-,30-,31-,32-,33-,34+,35+/m1/s1
InChIKey
DIJQVVFCZUGNFK-IELQLYKTSA-N

Computed Properties

Structural Parameters

Heavy atom count
52
Fraction Csp3
0.97
Rotatable bonds
13
H-bond acceptors
17
H-bond donors
2
Molar refractivity
176.85
TPSA
186.75

LogP / Solubility

WLOGP
0.81
MLOGP
0.78
XLogP3
0.3
Consensus LogP
0.63
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.78
Class (SILICOS-IT)
Insoluble

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)
-6.74

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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