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CAS 63596-61-2 N-Acetyldelectine molecular structure lightbox
CAS RN: 63596-61-2

N-Acetyldelectine

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Batchno.20250815 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS63596-61-2
  • Purity/Analytical Methods: >99.0%
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63596-61-2 / [(2S,3R,4S,5R,6S,8R,13S,16S,17R,18S)-11-ethyl-4,8,9-trihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-acetamidobenzoate

Standard CAS: 63596-61-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
63596-61-2
Multi CAS
Yes
Molecular Formula
C33H46N2O9
Molecular Weight
614.700000
Exact Mass
614.320331
InChI
InChI=1S/C33H46N2O9/c1-6-35-15-30(16-44-28(38)18-9-7-8-10-21(18)34-17(2)36)12-11-23(42-4)32-20-13-19-22(41-3)14-31(39,24(20)25(19)37)33(40,29(32)35)27(43-5)26(30)32/h7-10,19-20,22-27,29,37,39-40H,6,11-16H2,1-5H3,(H,34,36)
InChIKey
GVZZOVYQNAEUTQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
6
Fraction Csp3
0.76
Rotatable bonds
8
H-bond acceptors
10
H-bond donors
4
Molar refractivity
157.65
TPSA
147.02

LogP / Solubility

WLOGP
1.44
MLOGP
1.32
XLogP3
0.8
Consensus LogP
1.19
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.81
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.45

Drug-likeness / Medicinal Chemistry

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

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