[email protected]
CAS 145237-05-4 Delgrandine molecular structure lightbox
CAS RN: 145237-05-4

Delgrandine

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260615 1mg Out of stock Inquiry
  • Product code: starshine_CAS145237-05-4
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

145237-05-4 / (4,6,18-triacetyloxy-5-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-13-yl) benzoate

Standard CAS: 145237-05-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
145237-05-4
Multi CAS
No
Molecular Formula
C41H43NO12
Molecular Weight
741.800000
Exact Mass
741.278526
SMILES
CC(=O)OC1C2C(C3C4C56C1C3(CC2=C)C(C(C5C(C(C(C6OC(=O)C)OC(=O)C7=CC=CC=C7)OC(=O)C)(C)C=O)N4C)O)OC(=O)C8=CC=CC=C8
InChI
InChI=1S/C41H43NO12/c1-19-17-40-26-28(53-37(48)23-13-9-7-10-14-23)25(19)29(50-20(2)44)32(40)41-31(27(34(40)47)42(6)33(26)41)39(5,18-43)35(51-21(3)45)30(36(41)52-22(4)46)54-38(49)24-15-11-8-12-16-24/h7-16,18,25-36,47H,1,17H2,2-6H3
InChIKey
XDDAEJYWWRYPIF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
12
Fraction Csp3
0.51
Rotatable bonds
8
H-bond acceptors
13
H-bond donors
1
Molar refractivity
186.05
TPSA
172.04

LogP / Solubility

WLOGP
2.93
MLOGP
2.65
XLogP3
3.1
Consensus LogP
2.89
Log S (ESOL)
-5.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.88
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)
-5.16

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
10

Customers Also Viewed

Get In Touch

Contact Us