CAS RN: 2110533-80-5
2110533-80-5
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.20260608 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2110533-80-5
- Purity/Analytical Methods: >99.0%
2110533-80-5 / [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
Basic Information
CAS
2110533-80-5
Multi CAS
No
Molecular Formula
C32H33FO9S
Molecular Weight
612.700000
Exact Mass
612.182932
SMILES
CC1=C(C=C(C=C1)[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)CC3=CC=C(S3)C4=CC=C(C=C4)F
InChI
InChI=1S/C32H33FO9S/c1-17-6-7-23(14-24(17)15-26-12-13-28(43-26)22-8-10-25(33)11-9-22)29-31(40-20(4)36)32(41-21(5)37)30(39-19(3)35)27(42-29)16-38-18(2)34/h6-14,27,29-32H,15-16H2,1-5H3/t27-,29-,30-,31+,32+/m1/s1
InChIKey
XYBGJUIUCFENGS-VXEMTOTPSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
17
Fraction Csp3
0.38
Rotatable bonds
9
H-bond acceptors
10
Molar refractivity
154.61
TPSA
114.43
LogP / Solubility
WLOGP
5.25
MLOGP
4.67
XLogP3
5
Consensus LogP
4.97
Log S (ESOL)
-6.65
Class (ESOL)
Insoluble
Log S (Ali)
-8.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.08
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)
-2.73
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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