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CAS 22255-10-3 alpha-Amyrin palmitate molecular structure lightbox
CAS RN: 22255-10-3

alpha-Amyrin palmitate

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  • Product code: starshine_CAS22255-10-3
  • Purity/Analytical Methods: >99.0%
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22255-10-3 / [(3S,4aR,6aR,6bS,8aS,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] hexadecanoate

Standard CAS: 22255-10-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22255-10-3
Multi CAS
No
Molecular Formula
C46H80O2
Molecular Weight
665.100000
Exact Mass
664.615832
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@]5([C@H]4[C@H]([C@@H](CC5)C)C)C)C)C)C
InChI
InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(3)34(2)26-29-43(41,6)32-33-45(36,46)8/h24,34-35,37-39,41H,10-23,25-33H2,1-9H3/t34-,35+,37+,38-,39+,41+,43+,44+,45-,46-/m1/s1
InChIKey
BHPGRVQWTLDDQX-AGIALZFVSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Fraction Csp3
0.93
Rotatable bonds
15
H-bond acceptors
2
Molar refractivity
204.83
TPSA
26.3

LogP / Solubility

WLOGP
14.06
MLOGP
12.43
XLogP3
16.9
Consensus LogP
14.46
Log S (ESOL)
-11.83
Class (ESOL)
Insoluble
Log S (Ali)
-15.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.45
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)
3.2

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
10

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