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CAS 350588-96-4 cis- Ligupurpuroside B molecular structure lightbox
CAS RN: 350588-96-4

cis- Ligupurpuroside B

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Batchno.20250901 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS350588-96-4
  • Purity/Analytical Methods: >99.0%
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350588-96-4 / [(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate

Standard CAS: 350588-96-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
350588-96-4
Multi CAS
Yes
Molecular Formula
C35H46O17
Molecular Weight
738.700000
Exact Mass
738.273500
InChI
InChI=1S/C35H46O17/c1-16-24(40)25(41)27(43)34(47-16)51-30-17(2)48-35(28(44)26(30)42)52-32-29(45)33(46-14-13-19-5-10-21(38)11-6-19)49-22(15-36)31(32)50-23(39)12-7-18-3-8-20(37)9-4-18/h3-12,16-17,22,24-38,40-45H,13-15H2,1-2H3/b12-7-/t16-,17-,22+,24-,25+,26-,27+,28+,29+,30-,31+,32+,33+,34-,35-/m0/s1
InChIKey
FNUMFJHHCJMAHD-ZJMCPLFTSA-N

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
12
Fraction Csp3
0.57
Rotatable bonds
12
H-bond acceptors
17
H-bond donors
9
Molar refractivity
174.99
TPSA
263.75

LogP / Solubility

WLOGP
-1.58
MLOGP
-1.32
XLogP3
-0.9
Consensus LogP
-1.27
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
Class (SILICOS-IT)
Slightly soluble

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)
-8.34

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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