![CAS 114869-95-3 a-D-Glucopyranoside, methyl 2-deoxy-2-[[(phenylmethoxy)carbonyl]amino]-3-O-(phenylmethyl)-, 6-acetate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/114869-95-3.gif)
CAS RN: 114869-95-3
a-D-Glucopyranoside, methyl 2-deoxy-2-[[(phenylmethoxy)carbonyl]amino]-3-O-(phenylmethyl)-, 6-acetate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250128 | 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS114869-95-3
- Purity/Analytical Methods: >99.0%
114869-95-3 / [(2R,3S,4R,5R,6S)-3-hydroxy-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
a-D-Glucopyranoside, methyl 2-deoxy-2-[[(phenylmethoxy)carbonyl]amino]-3-O-(phenylmethyl)-, 6-acetate | DB-060643
Basic Information
CAS
114869-95-3
Multi CAS
Yes
Molecular Formula
C24H29NO8
Molecular Weight
459.500000
Exact Mass
459.189317
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC)NC(=O)OCC2=CC=CC=C2)OCC3=CC=CC=C3)O
InChI
InChI=1S/C24H29NO8/c1-16(26)30-15-19-21(27)22(31-13-17-9-5-3-6-10-17)20(23(29-2)33-19)25-24(28)32-14-18-11-7-4-8-12-18/h3-12,19-23,27H,13-15H2,1-2H3,(H,25,28)
InChIKey
VOTXJTGQZBSOKH-UHFFFAOYSA-N
Synonyms
a-D-Glucopyranoside, methyl 2-deoxy-2-[[(phenylmethoxy)carbonyl]amino]-3-O-(phenylmethyl)-, 6-acetate
DB-060643
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.42
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
2
Molar refractivity
116.88
TPSA
112.55
LogP / Solubility
WLOGP
2.16
MLOGP
1.93
XLogP3
1.9
Consensus LogP
2
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.52
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
