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CAS 64340-44-9 saikosaponin e molecular structure lightbox
CAS RN: 64340-44-9

saikosaponin e

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2 package records1 with current stock2 grade groups
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Batchno.20260224 10mg Out of stock Inquiry
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Batchno.20250803 5mg In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS64340-44-9
  • Purity/Analytical Methods: >99.0%
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64340-44-9 / (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,4S,5R,8R,10S,13S,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 64340-44-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
64340-44-9
Multi CAS
Yes
Molecular Formula
C42H68O12
Molecular Weight
765.000000
Exact Mass
764.471078
InChI
InChI=1S/C42H68O12/c1-21-28(45)33(54-34-31(48)30(47)29(46)22(19-43)52-34)32(49)35(51-21)53-27-11-12-38(6)23(37(27,4)5)9-13-39(7)24(38)10-14-42-25-17-36(2,3)15-16-41(25,20-50-42)26(44)18-40(39,42)8/h10,14,21-35,43-49H,9,11-13,15-20H2,1-8H3/t21-,22-,23+,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,38+,39-,40+,41-,42+/m1/s1
InChIKey
KQGDHYQRJRGMDG-CYMACDCKSA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Fraction Csp3
0.95
Rotatable bonds
5
H-bond acceptors
12
H-bond donors
7
Molar refractivity
195.41
TPSA
187.76

LogP / Solubility

WLOGP
2.8
MLOGP
2.54
XLogP3
3.7
Consensus LogP
3.01
Log S (ESOL)
-6.02
Class (ESOL)
Insoluble
Log S (Ali)
-7.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.56
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
Yes
Log Kp (skin permeation)
-5.4

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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