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CAS 84687-47-8 Acetytastragaloside molecular structure lightbox
CAS RN: 84687-47-8

Acetytastragaloside

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260308 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS84687-47-8
  • Purity/Analytical Methods: >99.0%
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84687-47-8 / [4,5-diacetyloxy-6-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate

Standard CAS: 84687-47-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
84687-47-8
Multi CAS
Yes
Molecular Formula
C47H74O17
Molecular Weight
911.100000
Exact Mass
910.492601
InChI
InChI=1S/C47H74O17/c1-22(49)58-28-20-57-40(36(60-24(3)51)35(28)59-23(2)50)63-30-12-14-47-21-46(47)16-15-43(8)37(45(10)13-11-31(64-45)42(6,7)56)25(52)18-44(43,9)29(46)17-26(38(47)41(30,4)5)61-39-34(55)33(54)32(53)27(19-48)62-39/h25-40,48,52-56H,11-21H2,1-10H3
InChIKey
KWZSMZJAHIHRRT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
64
Fraction Csp3
0.94
Rotatable bonds
10
H-bond acceptors
17
H-bond donors
6
Molar refractivity
222.38
TPSA
246.43

LogP / Solubility

WLOGP
2.44
MLOGP
2.23
XLogP3
3
Consensus LogP
2.56
Log S (ESOL)
-6.36
Class (ESOL)
Insoluble
Log S (Ali)
-8.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.8
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.55

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

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