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CAS 118292-15-2 6-O-Acetylscandoside molecular structure lightbox
CAS RN: 118292-15-2

6-O-Acetylscandoside

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Batchno.20251102 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS118292-15-2
  • Purity/Analytical Methods: >99.0%
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118292-15-2 / (1S,4aS,5R,7aS)-5-acetyloxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

6-O-Acetylscandoside | (1S,4aS,5R,7aS)-5-acetyloxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid | orb1990658

Standard CAS: 118292-15-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
118292-15-2
Multi CAS
Yes
Molecular Formula
C18H24O12
Molecular Weight
432.400000
Exact Mass
432.126776
SMILES
CC(=O)O[C@@H]1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO
InChI
InChI=1S/C8H16N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-8,11,13-14H,2,9H2,1H3,(H,10,12)
InChIKey
MCGXOCXFFNKASF-UHFFFAOYSA-N
Synonyms
6-O-Acetylscandoside (1S,4aS,5R,7aS)-5-acetyloxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid orb1990658 SCHEMBL31179891 AKOS040736204

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.67
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
6
Molar refractivity
93.15
TPSA
192.44

LogP / Solubility

WLOGP
-2.78
MLOGP
-2.41
XLogP3
-3.2
Consensus LogP
-2.8
Log S (ESOL)
-0.38
Class (ESOL)
Very soluble
Log S (Ali)
-1.1
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.89
Class (SILICOS-IT)
Very 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)
-7.33

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

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