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CAS 54334-04-2 4beta-Hydroxywithanolide E molecular structure lightbox
CAS RN: 54334-04-2

4beta-Hydroxywithanolide E

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250514 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS54334-04-2
  • Purity/Analytical Methods: >99.0%
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54334-04-2 / (1S,2R,6S,7R,9R,11R,12R,15S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

Standard CAS: 54334-04-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
54334-04-2
Multi CAS
Yes
Molecular Formula
C28H38O8
Molecular Weight
502.600000
Exact Mass
502.256668
InChI
InChI=1S/C28H38O8/c1-14-12-20(35-22(31)15(14)2)25(5,32)27(34)11-10-26(33)17-13-21-28(36-21)19(30)7-6-18(29)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-17,19-21,30,32-34H,8-13H2,1-5H3/t16-,17+,19-,20+,21+,23-,24-,25-,26+,27-,28+/m0/s1
InChIKey
UPBUGICUKQIKTJ-KABTZXSUSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.79
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
4
Molar refractivity
127.43
TPSA
136.82

LogP / Solubility

WLOGP
1.73
MLOGP
1.55
XLogP3
0.6
Consensus LogP
1.29
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
Class (SILICOS-IT)
Slightly soluble

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)
-4.56

Drug-likeness / Medicinal Chemistry

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

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