CAS RN: 52329-20-1
6α-chloro-5β-hydroxywithaferin A
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260614 | 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS52329-20-1
- Purity/Analytical Methods: >99.0%
52329-20-1 / (2R)-2-[(1S)-1-[(4S,5R,6S,8S,9S,10R,13S,14S,17R)-6-chloro-4,5-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
Basic Information
CAS
52329-20-1
Multi CAS
Yes
Molecular Formula
C28H39CLO6
Molecular Weight
507.100000
Exact Mass
506.243517
InChI
InChI=1S/C28H39ClO6/c1-14-11-21(35-25(33)17(14)13-30)15(2)18-5-6-19-16-12-22(29)28(34)24(32)8-7-23(31)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-22,24,30,32,34H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,22-,24-,26+,27-,28-/m0/s1
InChIKey
YCFROFMCBMCGDC-PNJOURQRSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Fraction Csp3
0.79
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
3
Molar refractivity
131.45
TPSA
104.06
LogP / Solubility
WLOGP
3.55
MLOGP
3.16
XLogP3
4.1
Consensus LogP
3.6
Log S (ESOL)
-5.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.27
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9
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