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CAS 68406-26-8 Ginsenoside Rb3 molecular structure lightbox
CAS RN: 68406-26-8

Ginsenoside Rb3

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5 package records3 with current stock3 grade groups
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  • Product code: starshine_CAS68406-26-8
  • Purity/Analytical Methods: >99.0%
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68406-26-8 / 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 68406-26-8 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
68406-26-8
Multi CAS
Yes
Molecular Formula
C53H90O22
Molecular Weight
1079.300000
Exact Mass
1078.592374
InChI
InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50-,51+,52+,53-/m0/s1
InChIKey
NODILNFGTFIURN-USYOXQFSSA-N

Physical Properties

Melting Point
200 - 203 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
75
Fraction Csp3
0.96
Rotatable bonds
15
H-bond acceptors
22
H-bond donors
14
Molar refractivity
260.21
TPSA
357.06

LogP / Solubility

WLOGP
-1.56
MLOGP
-1.27
XLogP3
0.3
Consensus LogP
-0.84
Log S (ESOL)
-4.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.18
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)
-10.41

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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