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CAS 23532-11-8 8-debenzoylpaeoniflorin molecular structure lightbox
CAS RN: 23532-11-8

8-debenzoylpaeoniflorin

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2 package records0 with current stock2 grade groups
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Batchno.20260411 5mg Out of stock 30 business days Inquiry
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  • Product code: starshine_CAS23532-11-8
  • Purity/Analytical Methods: >99.0%
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23532-11-8 / (2S,3R,4S,5S,6R)-2-[[(1R,2S,3R,5R,6R,8S)-6-hydroxy-2-(hydroxymethyl)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 23532-11-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23532-11-8
Multi CAS
No
Molecular Formula
C16H24O10
Molecular Weight
376.360000
Exact Mass
376.136947
SMILES
C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
InChI
InChI=1S/C16H24O10/c1-13-4-15(22)7-2-16(13,14(7,5-18)12(25-13)26-15)24-11-10(21)9(20)8(19)6(3-17)23-11/h6-12,17-22H,2-5H2,1H3/t6-,7-,8-,9+,10-,11+,12-,13+,14+,15-,16+/m1/s1
InChIKey
LTXNSYGCFNCQRW-DKCIEBLWSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
6
Molar refractivity
79.14
TPSA
158.3

LogP / Solubility

WLOGP
-3.22
MLOGP
-2.81
XLogP3
-3.3
Consensus LogP
-3.11
Log S (ESOL)
0.12
Class (ESOL)
Highly soluble
Log S (Ali)
-0.32
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.09
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10

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