![CAS 1416133-15-7 N-[(1R,2R)-1,2-diphenyl-2-(1-pyrrolidinyl)ethyl]-N’-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-Thiourea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1416133-15-7.gif)
CAS RN: 1416133-15-7
N-[(1R,2R)-1,2-diphenyl-2-(1-pyrrolidinyl)ethyl]-N’-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-Thiourea
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.20260102 | 10mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1416133-15-7
- Purity/Analytical Methods: >99.0%
1416133-15-7 / [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,2R)-1,2-diphenyl-2-pyrrolidin-1-ylethyl]carbamothioylamino]oxan-2-yl]methyl acetate
Basic Information
CAS
1416133-15-7
Multi CAS
No
Molecular Formula
C33H41N3O9S
Molecular Weight
655.800000
Exact Mass
655.256351
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)NC(=S)N[C@H](C2=CC=CC=C2)[C@@H](C3=CC=CC=C3)N4CCCC4)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C33H41N3O9S/c1-20(37)41-19-26-29(42-21(2)38)30(43-22(3)39)31(44-23(4)40)32(45-26)35-33(46)34-27(24-13-7-5-8-14-24)28(36-17-11-12-18-36)25-15-9-6-10-16-25/h5-10,13-16,26-32H,11-12,17-19H2,1-4H3,(H2,34,35,46)/t26-,27-,28-,29-,30+,31-,32-/m1/s1
InChIKey
LTHIZCQXPRZDGM-KYQBUDDOSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
11
H-bond acceptors
11
H-bond donors
2
Molar refractivity
170
TPSA
141.73
LogP / Solubility
WLOGP
3.11
MLOGP
2.79
XLogP3
3.2
Consensus LogP
3.03
Log S (ESOL)
-5.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.83
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.51
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8
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![CAS 1416133-16-8 N-[(1S,2S)-1,2-diphenyl-2-(1-piperidinyl)ethyl]-N’-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-Thiourea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1416133-16-8.gif)
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