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CAS 155179-20-7 b-D-Glucopyranoside,4-[(2E)-3-hydroxy-1-propenyl]-2,6-dimethoxyphenyl 3-O-D-apio-b-D-furanosyl- (9CI) molecular structure lightbox
CAS RN: 155179-20-7

b-D-Glucopyranoside,4-[(2E)-3-hydroxy-1-propenyl]-2,6-dimethoxyphenyl 3-O-D-apio-b-D-furanosyl- (9CI)

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6 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250616 10mg Out of stock 8-10 business days Inquiry
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Batchno.20250330 10mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS155179-20-7
  • Purity/Analytical Methods: >99.0%
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155179-20-7 / (2R,3R,4S,5R,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,5-diol

Standard CAS: 155179-20-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
155179-20-7
Multi CAS
No
Molecular Formula
C22H32O13
Molecular Weight
504.500000
Exact Mass
504.184291
SMILES
COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)OC)/C=C/CO
InChI
InChI=1S/C22H32O13/c1-30-12-6-11(4-3-5-23)7-13(31-2)17(12)34-20-16(27)18(15(26)14(8-24)33-20)35-21-19(28)22(29,9-25)10-32-21/h3-4,6-7,14-16,18-21,23-29H,5,8-10H2,1-2H3/b4-3+/t14-,15-,16-,18+,19+,20+,21+,22-/m1/s1
InChIKey
LPFQFJKAHSGCFJ-LJIKAXRCSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
10
H-bond acceptors
13
H-bond donors
7
Molar refractivity
116.71
TPSA
196.99

LogP / Solubility

WLOGP
-2.65
MLOGP
-2.29
XLogP3
-1.8
Consensus LogP
-2.25
Log S (ESOL)
-0.77
Class (ESOL)
Very soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.94
Class (SILICOS-IT)
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)
-7.68

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5

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