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CAS 899430-03-6 Gymnoside III molecular structure lightbox
CAS RN: 899430-03-6

Gymnoside III

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4 package records0 with current stock1 grade group
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Batchno.20250429 10mg Out of stock Inquiry
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  • Product code: starshine_CAS899430-03-6
  • Purity/Analytical Methods: >99.0%
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899430-03-6 / bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate

Standard CAS: 899430-03-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
899430-03-6
Multi CAS
Yes
Molecular Formula
C42H58O23
Molecular Weight
930.900000
Exact Mass
930.336888
InChI
InChI=1S/C42H58O23/c1-19(2)12-42(65-40-37(55)34(52)31(49)27(64-40)18-57-20(3)45,41(56)59-17-22-6-10-24(11-7-22)61-39-36(54)33(51)30(48)26(15-44)63-39)13-28(46)58-16-21-4-8-23(9-5-21)60-38-35(53)32(50)29(47)25(14-43)62-38/h4-11,19,25-27,29-40,43-44,47-55H,12-18H2,1-3H3/t25-,26-,27-,29-,30-,31-,32+,33+,34+,35-,36-,37-,38-,39-,40+,42-/m1/s1
InChIKey
MHVQDAOKYCPBQU-PCBDRJNGSA-N

Computed Properties

Structural Parameters

Heavy atom count
65
Aromatic heavy atom count
12
Fraction Csp3
0.64
Rotatable bonds
19
H-bond acceptors
23
H-bond donors
11
Molar refractivity
212.47
TPSA
356.81

LogP / Solubility

WLOGP
-3.61
MLOGP
-3.09
XLogP3
-2.1
Consensus LogP
-2.93
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5
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)
-10.96

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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