CAS RN: 559-70-6
beta-Amyrin
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS559-70-6
- Purity/Analytical Methods: >99.0%
559-70-6 / (3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
Basic Information
CAS
559-70-6
Multi CAS
Yes
Molecular Formula
C30H50O
Molecular Weight
426.700000
Exact Mass
426.386166
InChI
InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/m0/s1
InChIKey
JFSHUTJDVKUMTJ-QHPUVITPSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Fraction Csp3
0.93
H-bond acceptors
1
H-bond donors
1
Molar refractivity
130.72
TPSA
20.23
LogP / Solubility
WLOGP
8.17
MLOGP
7.22
XLogP3
9.2
Consensus LogP
8.2
Log S (ESOL)
-7.63
Class (ESOL)
Insoluble
Log S (Ali)
-8.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.21
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)
0.48
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
7.5
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![CAS 560-66-7 (2R)-2-[(3S,5S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3 ,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-m ethyl-5-methylidene-heptanoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/560-66-7.gif)
