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CAS 42830-26-2 (1S)-1α-(β-D-Glucopyranosyloxy)-1,4aα,5,6,7,7aα-hexahydro-7α-(hydroxymethyl)cyclopenta[c]pyran-4α-carboxylic acid methyl ester molecular structure lightbox
CAS RN: 42830-26-2

(1S)-1α-(β-D-Glucopyranosyloxy)-1,4aα,5,6,7,7aα-hexahydro-7α-(hydroxymethyl)cyclopenta[c]pyran-4α-carboxylic acid methyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260408 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS42830-26-2
  • Purity/Analytical Methods: >99.0%
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42830-26-2 / methyl (1S,4aS,7S,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

Standard CAS: 42830-26-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
42830-26-2
Multi CAS
Yes
Molecular Formula
C17H26O10
Molecular Weight
390.400000
Exact Mass
390.152597
InChI
InChI=1S/C17H26O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h6-8,10-14,16-22H,2-5H2,1H3/t7-,8-,10-,11-,12-,13+,14-,16+,17+/m1/s1
InChIKey
MAHXAEHBKGBEBY-OBFZKGLGSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.82
Rotatable bonds
5
H-bond acceptors
10
H-bond donors
5
Molar refractivity
86.61
TPSA
155.14

LogP / Solubility

WLOGP
-2.15
MLOGP
-1.87
XLogP3
-1.4
Consensus LogP
-1.81
Log S (ESOL)
-0.58
Class (ESOL)
Very soluble
Log S (Ali)
-1.21
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.01
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)
-6.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7

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