![CAS 1781226-44-5 Ethanone, 1-[4-[[4,6-O-[(1S)-4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-diyldicarbonyl]-β-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1781226-44-5.gif)
CAS RN: 1781226-44-5
Ethanone, 1-[4-[[4,6-O-[(1S)-4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-diyldicarbonyl]-β-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251130 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1781226-44-5
- Purity/Analytical Methods: >99.0%
1781226-44-5 / (10S,11R,12R,13S,15R)-13-(4-acetyl-3,5-dihydroxyphenoxy)-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione
Basic Information
CAS
1781226-44-5
Multi CAS
No
Molecular Formula
C28H24O17
Molecular Weight
632.500000
Exact Mass
632.101349
SMILES
CC(=O)C1=C(C=C(C=C1O)O[C@H]2[C@@H]([C@H]([C@H]3[C@H](O2)COC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C28H24O17/c1-7(29)16-11(30)2-8(3-12(16)31)43-28-24(39)23(38)25-15(44-28)6-42-26(40)9-4-13(32)19(34)21(36)17(9)18-10(27(41)45-25)5-14(33)20(35)22(18)37/h2-5,15,23-25,28,30-39H,6H2,1H3/t15-,23-,24-,25-,28-/m1/s1
InChIKey
PFJCKKBMOOGJSX-IJKWSERMSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
18
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
17
H-bond donors
10
Molar refractivity
142.43
TPSA
290.43
LogP / Solubility
WLOGP
0.42
MLOGP
0.42
XLogP3
0.8
Consensus LogP
0.55
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly 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)
-6.28
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9
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Tert-Butyl 3-Formyl-5,6-Dihydroimidazo[1,2-A]Pyrazine-7(8H)-Carboxylate
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- Product Code: SSC-078409
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