CAS RN: 1181224-13-4
Volvaltrate B
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.20250614 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1181224-13-4
- Purity/Analytical Methods: >99.0%
1181224-13-4 / [(1S,4aR,6S,7S,7aS)-6-acetyloxy-7-(chloromethyl)-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2R)-3-methyl-2-(3-methylbutanoyloxy)butanoate
VOLVALTRATE B | [(1S,4aR,6S,7S,7aS)-6-acetyloxy-7-(chloromethyl)-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2R)-3-methyl-2-(3-methylbutanoyloxy)butanoate | ((1S,4aR,6S,7S,7aS)-6-acetyloxy-7-(chloromethyl)-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta(c)pyran-4-yl)methyl (2R)-3-methyl-2-(3-methylbutanoyloxy)butanoate
Basic Information
CAS
1181224-13-4
Multi CAS
Yes
Molecular Formula
C27H41ClO11
Molecular Weight
577.100000
Exact Mass
576.233740
SMILES
CC(C)CC(=O)O[C@H]1[C@H]2[C@](C[C@@H]([C@@]2(CCl)O)OC(=O)C)(C(=CO1)COC(=O)[C@@H](C(C)C)OC(=O)CC(C)C)O
InChI
InChI=1S/C27H41ClO11/c1-14(2)8-20(30)38-22(16(5)6)24(32)35-11-18-12-36-25(39-21(31)9-15(3)4)23-26(18,33)10-19(37-17(7)29)27(23,34)13-28/h12,14-16,19,22-23,25,33-34H,8-11,13H2,1-7H3/t19-,22+,23-,25-,26-,27+/m0/s1
InChIKey
OEVPPNBQSYOUCV-PXKJKYEHSA-N
Synonyms
VOLVALTRATE B
[(1S,4aR,6S,7S,7aS)-6-acetyloxy-7-(chloromethyl)-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2R)-3-methyl-2-(3-methylbutanoyloxy)butanoate
((1S,4aR,6S,7S,7aS)-6-acetyloxy-7-(chloromethyl)-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta(c)pyran-4-yl)methyl (2R)-3-methyl-2-(3-methylbutanoyloxy)butanoate
RefChem:194628
CHEMBL1270648
Computed Properties
Structural Parameters
Heavy atom count
39
Fraction Csp3
0.78
Rotatable bonds
12
H-bond acceptors
11
H-bond donors
2
Molar refractivity
137.92
TPSA
154.89
LogP / Solubility
WLOGP
2.63
MLOGP
2.36
XLogP3
2.8
Consensus LogP
2.6
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.03
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)
-4.38
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
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