CAS RN: 872980-38-6
(2R,3R,4R,5S,6S)-2-(acetoxymethyl)-6-(4-chloro-3- (4-methoxybenzyl)phenyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate
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.20260125 | 10mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS872980-38-6
- Purity/Analytical Methods: >99.0%
872980-38-6 / [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
Basic Information
CAS
872980-38-6
Multi CAS
Yes
Molecular Formula
C28H31CLO10
Molecular Weight
563.000000
Exact Mass
562.160575
InChI
InChI=1S/C28H31ClO10/c1-15(30)35-14-24-26(36-16(2)31)28(38-18(4)33)27(37-17(3)32)25(39-24)20-8-11-23(29)21(13-20)12-19-6-9-22(34-5)10-7-19/h6-11,13,24-28H,12,14H2,1-5H3/t24-,25+,26-,27+,28+/m1/s1
InChIKey
FCPJIBQVWWLKOP-VFHRMQJUSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
9
H-bond acceptors
10
Molar refractivity
138.16
TPSA
123.66
LogP / Solubility
WLOGP
3.74
MLOGP
3.33
XLogP3
3.7
Consensus LogP
3.59
Log S (ESOL)
-5.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.5
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)
-3.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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