![CAS 1629852-63-6 Cyclohexanecarboxylic acid, 3-[[(2E)-3-[4-(D-glucopyranosyloxy)-3-hydroxyphenyl]-1-oxo-2-propen-1-yl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1629852-63-6.gif)
CAS RN: 1629852-63-6
Cyclohexanecarboxylic acid, 3-[[(2E)-3-[4-(D-glucopyranosyloxy)-3-hydroxyphenyl]-1-oxo-2-propen-1-yl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260425 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1629852-63-6
- Purity/Analytical Methods: >99.0%
1629852-63-6 / (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-[3-hydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid
Basic Information
CAS
1629852-63-6
Multi CAS
No
Molecular Formula
C22H28O14
Molecular Weight
516.400000
Exact Mass
516.147906
SMILES
C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
InChI
InChI=1S/C22H28O14/c23-8-14-17(28)18(29)19(30)20(36-14)35-12-3-1-9(5-10(12)24)2-4-15(26)34-13-7-22(33,21(31)32)6-11(25)16(13)27/h1-5,11,13-14,16-20,23-25,27-30,33H,6-8H2,(H,31,32)/b4-2+/t11-,13-,14-,16-,17-,18+,19-,20?,22+/m1/s1
InChIKey
ABXYVNGLNANCOI-NSGBDHDDSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
7
H-bond acceptors
13
H-bond donors
9
Molar refractivity
115.25
TPSA
243.9
LogP / Solubility
WLOGP
-3.17
MLOGP
-2.75
XLogP3
-2.2
Consensus LogP
-2.71
Log S (ESOL)
-0.7
Class (ESOL)
Very soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.22
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)
-8.12
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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