![CAS 220589-37-7 (6α,11β,16α,17α)-6,9-difluoro-11,17-dihydroxy-16-Methyl-3-oxo-Androsta-1,4-diene-17-carboxylic Acid (6α,11β,16α,17α)-6,9-difluoro-17-[[(fluoroMethyl)thio]carbonyl]-11-hydroxy-16-Methyl-3-oxoandrosta-1,4-dien-17-yl Ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/220589-37-7.gif)
CAS RN: 220589-37-7
(6α,11β,16α,17α)-6,9-difluoro-11,17-dihydroxy-16-Methyl-3-oxo-Androsta-1,4-diene-17-carboxylic Acid (6α,11β,16α,17α)-6,9-difluoro-17-[[(fluoroMethyl)thio]carbonyl]-11-hydroxy-16-Methyl-3-oxoandrosta-1,4-dien-17-yl Ester
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS220589-37-7
- Purity/Analytical Methods: >99.0%
220589-37-7 / [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
Basic Information
CAS
220589-37-7
Multi CAS
No
Molecular Formula
C43H51F5O8S
Molecular Weight
822.900000
Exact Mass
822.322481
SMILES
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)O[C@@]5([C@@H](C[C@@H]6[C@@]5(C[C@@H]([C@]7([C@H]6C[C@@H](C8=CC(=O)C=C[C@@]87C)F)F)O)C)C)C(=O)SCF)O)C)O)F)C)F
InChI
InChI=1S/C43H51F5O8S/c1-20-11-24-26-15-30(45)28-13-22(49)7-9-36(28,3)40(26,47)32(51)17-38(24,5)42(20,55)34(53)56-43(35(54)57-19-44)21(2)12-25-27-16-31(46)29-14-23(50)8-10-37(29,4)41(27,48)33(52)18-39(25,43)6/h7-10,13-14,20-21,24-27,30-33,51-52,55H,11-12,15-19H2,1-6H3/t20-,21-,24+,25+,26+,27+,30+,31+,32+,33+,36+,37+,38+,39+,40+,41+,42+,43+/m1/s1
InChIKey
GTZKCEBOBPLPHH-AMISWYLQSA-N
Computed Properties
Structural Parameters
Heavy atom count
57
Fraction Csp3
0.72
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
3
Molar refractivity
198.71
TPSA
138.2
LogP / Solubility
WLOGP
6.32
MLOGP
5.63
XLogP3
5.9
Consensus LogP
5.95
Log S (ESOL)
-8.66
Class (ESOL)
Insoluble
Log S (Ali)
-10.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.73
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.26
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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