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CAS 1932687-71-2 1-O-Acetyl-6alpha-O-(2-methylbutyryl)britannilactone molecular structure lightbox
CAS RN: 1932687-71-2

1-O-Acetyl-6alpha-O-(2-methylbutyryl)britannilactone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250123 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1932687-71-2
  • Purity/Analytical Methods: >99.0%
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1932687-71-2 / [(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (2R)-2-methylbutanoate

Standard CAS: 1932687-71-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1932687-71-2
Multi CAS
No
Molecular Formula
C22H32O6
Molecular Weight
392.500000
Exact Mass
392.219889
SMILES
CC[C@@H](C)C(=O)O[C@H]1[C@H]2[C@@H](CC(=C1[C@@H](C)CCCOC(=O)C)C)OC(=O)C2=C
InChI
InChI=1S/C22H32O6/c1-7-12(2)21(24)28-20-18(13(3)9-8-10-26-16(6)23)14(4)11-17-19(20)15(5)22(25)27-17/h12-13,17,19-20H,5,7-11H2,1-4,6H3/t12-,13+,17-,19-,20-/m1/s1
InChIKey
KSLJGKVDAUMJLN-FPBLBCGBSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.68
Rotatable bonds
8
H-bond acceptors
6
Molar refractivity
104.19
TPSA
78.9

LogP / Solubility

WLOGP
3.74
MLOGP
3.32
XLogP3
3.3
Consensus LogP
3.45
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.28
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.46

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
5

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