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CAS 64340-45-0 “6””-O-Acetylsaikosaponin D” molecular structure lightbox
CAS RN: 64340-45-0

“6””-O-Acetylsaikosaponin D”

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251107 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS64340-45-0
  • Purity/Analytical Methods: >99.0%
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64340-45-0 / [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Standard CAS: 64340-45-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
64340-45-0
Multi CAS
Yes
Molecular Formula
C44H70O14
Molecular Weight
823.000000
Exact Mass
822.476557
InChI
InChI=1S/C44H70O14/c1-22-30(48)35(58-36-33(51)32(50)31(49)24(56-36)19-53-23(2)46)34(52)37(55-22)57-29-11-12-39(5)25(40(29,6)20-45)9-13-41(7)26(39)10-14-44-27-17-38(3,4)15-16-43(27,21-54-44)28(47)18-42(41,44)8/h10,14,22,24-37,45,47-52H,9,11-13,15-21H2,1-8H3/t22-,24-,25-,26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,36+,37+,39+,40+,41-,42+,43-,44+/m1/s1
InChIKey
WDWZBAMDKXKRBA-YBZZVAQVSA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Fraction Csp3
0.93
Rotatable bonds
7
H-bond acceptors
14
H-bond donors
7
Molar refractivity
206.37
TPSA
214.06

LogP / Solubility

WLOGP
2.35
MLOGP
2.14
XLogP3
2.5
Consensus LogP
2.33
Log S (ESOL)
-5.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.8
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)
-6.07

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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