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CAS 125225-63-0 25(S)-Ruscogenin 1-O-α-L-rhamnopyranosyl-(1→2)-β-D-xylopyranoside molecular structure lightbox
CAS RN: 125225-63-0

25(S)-Ruscogenin 1-O-α-L-rhamnopyranosyl-(1→2)-β-D-xylopyranoside

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2 package records0 with current stock1 grade group
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Batchno.20250202 1mg Out of stock Inquiry
Batchno.20250901 5mg Out of stock Inquiry
  • Product code: starshine_CAS125225-63-0
  • Purity/Analytical Methods: >99.0%
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125225-63-0 / (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Standard CAS: 125225-63-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125225-63-0
Multi CAS
No
Molecular Formula
C38H60O12
Molecular Weight
708.900000
Exact Mass
708.408477
SMILES
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C)OC1
InChI
InChI=1S/C38H60O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h6,17-19,21-35,39-44H,7-16H2,1-5H3
InChIKey
SKHJNNFXCKTDBG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
50
Fraction Csp3
0.95
Rotatable bonds
4
H-bond acceptors
12
H-bond donors
6
Molar refractivity
176.94
TPSA
176.76

LogP / Solubility

WLOGP
2
MLOGP
1.82
XLogP3
2.1
Consensus LogP
1.97
Log S (ESOL)
-5.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.41
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)
-5.62

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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