![CAS 1356931-00-4 Benzyl (2S,3S,5S)-2-Hexyl-3-benzyloxy-5-[[(S)-2-(formylamino)-4-(methyl-d3)-pentanoyl]oxy]hexadecanoate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1356931-00-4.gif)
CAS RN: 1356931-00-4
Benzyl (2S,3S,5S)-2-Hexyl-3-benzyloxy-5-[[(S)-2-(formylamino)-4-(methyl-d3)-pentanoyl]oxy]hexadecanoate
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.20251127 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1356931-00-4
- Purity/Analytical Methods: >99.0%
1356931-00-4 / benzyl (2S,3S,5S)-2-hexyl-3-phenylmethoxy-5-[(2S)-5,5,5-trideuterio-2-formamido-4-methylpentanoyl]oxyhexadecanoate
Basic Information
CAS
1356931-00-4
Multi CAS
No
Molecular Formula
C43H67NO6
Molecular Weight
697.000000
Exact Mass
696.515669
SMILES
[2H]C([2H])([2H])C(C)C[C@@H](C(=O)O[C@@H](CCCCCCCCCCC)C[C@@H]([C@H](CCCCCC)C(=O)OCC1=CC=CC=C1)OCC2=CC=CC=C2)NC=O
InChI
InChI=1S/C43H67NO6/c1-5-7-9-11-12-13-14-15-22-28-38(50-43(47)40(44-34-45)30-35(3)4)31-41(48-32-36-24-18-16-19-25-36)39(29-23-10-8-6-2)42(46)49-33-37-26-20-17-21-27-37/h16-21,24-27,34-35,38-41H,5-15,22-23,28-33H2,1-4H3,(H,44,45)/t38-,39-,40-,41-/m0/s1/i3D3/t35?,38-,39-,40-,41-
InChIKey
HMNGAQOBCXEHEF-HJHBOIMBSA-N
Computed Properties
Structural Parameters
Heavy atom count
50
Aromatic heavy atom count
12
Fraction Csp3
0.65
Rotatable bonds
30
H-bond acceptors
6
H-bond donors
1
Molar refractivity
202.29
TPSA
90.93
LogP / Solubility
WLOGP
10.29
MLOGP
9.11
XLogP3
13
Consensus LogP
10.8
Log S (ESOL)
-8.82
Class (ESOL)
Insoluble
Log S (Ali)
-12.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.31
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)
0.35
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
6
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