[email protected]
CAS 262856-89-3 (2R,3S,4R,5R,6R)-5-Acetamido-2-(acetoxymethyl)-6-(heptadecyloxy)tetrahydro-2H-pyran-3,4-diyl diacetate molecular structure lightbox
CAS RN: 262856-89-3

(2R,3S,4R,5R,6R)-5-Acetamido-2-(acetoxymethyl)-6-(heptadecyloxy)tetrahydro-2H-pyran-3,4-diyl diacetate

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260306 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: LINR888634
GET A QUOTE

262856-89-3 / [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-heptadecoxyoxan-2-yl]methyl acetate

Standard CAS: 262856-89-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
262856-89-3
Multi CAS
No
Molecular Formula
C31H55NO9
Molecular Weight
585.800000
Exact Mass
585.387682
SMILES
CCCCCCCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
InChI
InChI=1S/C31H55NO9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-37-31-28(32-23(2)33)30(40-26(5)36)29(39-25(4)35)27(41-31)22-38-24(3)34/h27-31H,6-22H2,1-5H3,(H,32,33)/t27-,28-,29-,30-,31-/m1/s1
InChIKey
VJUYUJJXKXZILI-JQWMYKLHSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Fraction Csp3
0.87
Rotatable bonds
22
H-bond acceptors
9
H-bond donors
1
Molar refractivity
154.89
TPSA
126.46

LogP / Solubility

WLOGP
5.53
MLOGP
4.91
XLogP3
7.4
Consensus LogP
5.95
Log S (ESOL)
-5.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.7
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.37

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

Customers Also Viewed

Get In Touch

Contact Us