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CAS 96562-88-8 szechenyine molecular structure lightbox
CAS RN: 96562-88-8

szechenyine

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Batchno.20251210 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS96562-88-8
  • Purity/Analytical Methods: >99.0%
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96562-88-8 / [(2R,4R,5R,6S,7S,8R,13R,14R,16S,18R)-14-acetyloxy-8-ethoxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

Standard CAS: 96562-88-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
96562-88-8
Multi CAS
Yes
Molecular Formula
C36H51NO11
Molecular Weight
673.800000
Exact Mass
673.346211
InChI
InChI=1S/C36H51NO11/c1-8-37-17-33(18-42-4)22(47-19(3)38)15-23(43-5)35-21-16-34(41)30(48-32(40)20-13-11-10-12-14-20)24(21)36(46-9-2,29(39)31(34)45-7)25(28(35)37)26(44-6)27(33)35/h10-14,21-31,39,41H,8-9,15-18H2,1-7H3/t21-,22-,23+,24?,25?,26+,27?,28?,29+,30-,31+,33+,34-,35?,36-/m1/s1
InChIKey
DXAQZKJLRXMIFW-PFKPNTMTSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
6
Fraction Csp3
0.78
Rotatable bonds
11
H-bond acceptors
12
H-bond donors
2
Molar refractivity
169.88
TPSA
142.45

LogP / Solubility

WLOGP
1.69
MLOGP
1.55
XLogP3
1.2
Consensus LogP
1.48
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.76
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.63

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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