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CAS 21040-64-2 6β-Acetoxy-15,23-dideoxy-19,23-epoxyajaconine molecular structure lightbox
CAS RN: 21040-64-2

6β-Acetoxy-15,23-dideoxy-19,23-epoxyajaconine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250810 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS21040-64-2
  • Purity/Analytical Methods: >99.0%
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21040-64-2 / [(1S,2R,5S,7R,8R,12R,13S,20S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-20-yl] acetate

Standard CAS: 21040-64-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21040-64-2
Multi CAS
No
Molecular Formula
C24H33NO4
Molecular Weight
399.500000
Exact Mass
399.240959
SMILES
CC(=O)O[C@H]1[C@@H]2[C@]3(CCC[C@@]24[C@@H]5C[C@@H]6CC[C@@]5([C@@H]1OC4N7[C@H]3OCC7)CC6=C)C
InChI
InChI=1S/C24H33NO4/c1-13-12-23-8-5-15(13)11-16(23)24-7-4-6-22(3)18(24)17(28-14(2)26)19(23)29-21(24)25-9-10-27-20(22)25/h15-21H,1,4-12H2,2-3H3/t15-,16+,17-,18+,19+,20-,21?,22+,23+,24+/m0/s1
InChIKey
HSZMQRORNAEJTB-YBUCERMMSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.88
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
105.56
TPSA
48

LogP / Solubility

WLOGP
3.48
MLOGP
3.09
XLogP3
3.6
Consensus LogP
3.39
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.27
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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