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CAS 98985-24-1 yibeinoside A molecular structure lightbox
CAS RN: 98985-24-1

yibeinoside A

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2 package records0 with current stock2 grade groups
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Batchno.20250112 10mg Out of stock 5-7 business days Inquiry
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Batchno.20250502 10mg Out of stock Inquiry
  • Product code: starshine_CAS98985-24-1
  • Purity/Analytical Methods: >99.0%
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98985-24-1 / 6,10,23-trimethyl-21-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

Standard CAS: 98985-24-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
98985-24-1
Multi CAS
Yes
Molecular Formula
C33H53NO7
Molecular Weight
575.800000
Exact Mass
575.382203
InChI
InChI=1S/C33H53NO7/c1-16-4-9-26-17(2)19-6-7-20-21(23(19)14-34(26)13-16)10-25-22(20)11-27(36)24-8-5-18(12-33(24,25)3)40-32-31(39)30(38)29(37)28(15-35)41-32/h16-26,28-32,35,37-39H,4-15H2,1-3H3
InChIKey
KZQBVJMJOSOUQU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Fraction Csp3
0.97
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
4
Molar refractivity
151.43
TPSA
119.69

LogP / Solubility

WLOGP
2.6
MLOGP
2.33
XLogP3
3.7
Consensus LogP
2.88
Log S (ESOL)
-4.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.92
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.39

Drug-likeness / Medicinal Chemistry

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

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