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CAS 24512-60-5 16β-(Acetyloxy)-14,15β-epoxy-3β,5-dihydroxy-19-oxo-5β-bufa-20,22-dienolide molecular structure lightbox
CAS RN: 24512-60-5

16β-(Acetyloxy)-14,15β-epoxy-3β,5-dihydroxy-19-oxo-5β-bufa-20,22-dienolide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260319 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS24512-60-5
  • Purity/Analytical Methods: >99.0%
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24512-60-5 / [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16S)-11-formyl-14,16-dihydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate

Standard CAS: 24512-60-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
24512-60-5
Multi CAS
No
Molecular Formula
C26H32O8
Molecular Weight
472.500000
Exact Mass
472.209718
SMILES
CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O)C)C6=COC(=O)C=C6
InChI
InChI=1S/C26H32O8/c1-14(28)33-21-20(15-3-4-19(30)32-12-15)23(2)8-6-17-18(26(23)22(21)34-26)7-10-25(31)11-16(29)5-9-24(17,25)13-27/h3-4,12-13,16-18,20-22,29,31H,5-11H2,1-2H3/t16-,17-,18+,20-,21+,22+,23+,24-,25-,26+/m0/s1
InChIKey
RDQNOOHJEOAAIW-FSVQXUKKSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
6
Fraction Csp3
0.73
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
2
Molar refractivity
117.74
TPSA
126.57

LogP / Solubility

WLOGP
2.09
MLOGP
1.88
XLogP3
1.3
Consensus LogP
1.76
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.83
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-4.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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