CAS RN: 1496536-69-6
4-Methoxyphenyl 3,4-O-Isopropylidene-2,6-bis-O-(4-methylbenzoyl)-β-D-galactopyranoside
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: SSC-059618
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: >95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >95% | 0 Out of Stock | Shanghai | Inquiry |
1496536-69-6 / [(3aS,4R,6S,7R,7aS)-6-(4-methoxyphenoxy)-2,2-dimethyl-7-(4-methylbenzoyl)oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 4-methylbenzoate
Basic Information
CAS
1496536-69-6
Multi CAS
No
Molecular Formula
C32H34O9
Molecular Weight
562.600000
Exact Mass
562.220283
SMILES
CC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]3[C@@H]([C@H]([C@@H](O2)OC4=CC=C(C=C4)OC)OC(=O)C5=CC=C(C=C5)C)OC(O3)(C)C
InChI
InChI=1S/C32H34O9/c1-19-6-10-21(11-7-19)29(33)36-18-25-26-27(41-32(3,4)40-26)28(39-30(34)22-12-8-20(2)9-13-22)31(38-25)37-24-16-14-23(35-5)15-17-24/h6-17,25-28,31H,18H2,1-5H3/t25-,26+,27+,28-,31-/m1/s1
InChIKey
BIJBLFRQSLTKJV-ITKRTVBJSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
18
Fraction Csp3
0.38
Rotatable bonds
8
H-bond acceptors
9
Molar refractivity
147.95
TPSA
98.75
LogP / Solubility
WLOGP
5.02
MLOGP
4.46
XLogP3
5.9
Consensus LogP
5.13
Log S (ESOL)
-6.29
Class (ESOL)
Insoluble
Log S (Ali)
-7.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.44
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
7.5
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