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CAS 52705-93-8 Ginsenoside Rd molecular structure lightbox
CAS RN: 52705-93-8

Ginsenoside Rd

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  • Product code: ICTG0550
  • Purity/Analytical Methods: >98.0%(HPLC)
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52705-93-8 / 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)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: 52705-93-8 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
52705-93-8
Multi CAS
Yes
Molecular Formula
C48H82O18
Molecular Weight
947.200000
Exact Mass
946.550116
InChI
InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H2,1-8H3
InChIKey
RLDVZILFNVRJTL-UHFFFAOYSA-N

Physical Properties

Melting Point
206 - 209 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
66
Fraction Csp3
0.96
Rotatable bonds
13
H-bond acceptors
18
H-bond donors
12
Molar refractivity
233.58
TPSA
298.14

LogP / Solubility

WLOGP
-0.03
MLOGP
0.07
XLogP3
2.4
Consensus LogP
0.81
Log S (ESOL)
-4.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.35
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)
-8.52

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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