CAS RN: 559-74-0
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7 package records6 with current stock2 grade groups
- Product code: starshine_CAS559-74-0
- Purity/Analytical Methods: >99.0%
559-74-0 / (4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
Basic Information
CAS
559-74-0
Multi CAS
Yes
Molecular Formula
C30H50O
Molecular Weight
426.700000
Exact Mass
426.386166
InChI
InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1
InChIKey
OFMXGFHWLZPCFL-SVRPQWSVSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Fraction Csp3
0.97
H-bond acceptors
1
Molar refractivity
129.74
TPSA
17.07
LogP / Solubility
WLOGP
8.46
MLOGP
7.47
XLogP3
9.8
Consensus LogP
8.58
Log S (ESOL)
-7.81
Class (ESOL)
Insoluble
Log S (Ali)
-9.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.45
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)
0.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8
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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)
