CAS RN: 904891-20-9
Valeriotetrate C
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.20260610 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS904891-20-9
- Purity/Analytical Methods: >99.0%
904891-20-9 / [(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-7-[[3-methyl-2-(3-methylbutanoyloxy)butanoyl]oxymethyl]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate
Basic Information
CAS
904891-20-9
Multi CAS
Yes
Molecular Formula
C37H58O15
Molecular Weight
742.800000
Exact Mass
742.377571
InChI
InChI=1S/C37H58O15/c1-19(2)12-27(39)50-30(22(7)8)33(42)46-16-25-17-47-35(52-29(41)14-21(5)6)32-36(25,44)15-26(49-24(11)38)37(32,45)18-48-34(43)31(23(9)10)51-28(40)13-20(3)4/h17,19-23,26,30-32,35,44-45H,12-16,18H2,1-11H3/t26-,30+,31+,32-,35-,36-,37+/m0/s1
InChIKey
MEOWJLHAENRYDE-KGISJOMYSA-N
Computed Properties
Structural Parameters
Heavy atom count
52
Fraction Csp3
0.78
Rotatable bonds
18
H-bond acceptors
15
H-bond donors
2
Molar refractivity
182.33
TPSA
207.49
LogP / Solubility
WLOGP
3.54
MLOGP
3.18
XLogP3
4.6
Consensus LogP
3.77
Log S (ESOL)
-5.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.59
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-4.74
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
7.5
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