CAS RN: 863-76-3
(3S,4AR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-Octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl acetate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250423 | 5mg | Out of stock | Inquiry |
863-76-3 / [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
alpha-Amyrin acetate | Amyrin acetate | alpha-Amyrenyl acetate
Basic Information
CAS
863-76-3
Multi CAS
Yes
Molecular Formula
C32H52O2
Molecular Weight
468.800000
Exact Mass
468.396731
SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C
InChI
InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h10,20-21,24-27H,11-19H2,1-9H3/t20-,21+,24+,25-,26+,27+,29-,30+,31-,32-/m1/s1
InChIKey
UDXDFWBZZQHDRO-NSTYLNEOSA-N
Synonyms
alpha-Amyrin acetate
Amyrin acetate
alpha-Amyrenyl acetate
266N1630AL
NSC-160881
Computed Properties
Structural Parameters
Heavy atom count
34
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
140.2
TPSA
26.3
LogP / Solubility
WLOGP
8.6
MLOGP
7.6
XLogP3
9.6
Consensus LogP
8.6
Log S (ESOL)
-8.1
Class (ESOL)
Insoluble
Log S (Ali)
-9.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.96
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
0.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5
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