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CAS 960071-64-1 (6α,11β,16α,17α)-(6’α,11’β,16’α,17’α)-17,17′-(Trithiodicarbonyl)bis[6,9-difluoro-11-hydroxy-16-methyl-17-(1-oxopropoxy)-androsta-1,4-dien-3-one molecular structure lightbox
CAS RN: 960071-64-1

(6α,11β,16α,17α)-(6’α,11’β,16’α,17’α)-17,17′-(Trithiodicarbonyl)bis[6,9-difluoro-11-hydroxy-16-methyl-17-(1-oxopropoxy)-androsta-1,4-dien-3-one

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  • Product code: starshine_CAS960071-64-1
  • Purity/Analytical Methods: >99.0%
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960071-64-1 / [(6S,9R,10S,11S,13S,16R,17R)-17-[[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]trisulfanyl]carbonyl-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

Standard CAS: 960071-64-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
960071-64-1
Multi CAS
Yes
Molecular Formula
C48F4H58O10S3
Molecular Weight
967.200000
Exact Mass
966.312824
InChI
InChI=1S/C48H58F4O10S3/c1-9-37(57)61-47(23(3)15-27-29-19-33(49)31-17-25(53)11-13-41(31,5)45(29,51)35(55)21-43(27,47)7)39(59)63-65-64-40(60)48(62-38(58)10-2)24(4)16-28-30-20-34(50)32-18-26(54)12-14-42(32,6)46(30,52)36(56)22-44(28,48)8/h11-14,17-18,23-24,27-30,33-36,55-56H,9-10,15-16,19-22H2,1-8H3/t23-,24-,27+,28+,29+,30+,33+,34+,35+,36+,41+,42+,43+,44+,45+,46+,47+,48+/m1/s1
InChIKey
ZJXNXEBDTAODDP-RUXGNHTFSA-N

Computed Properties

Structural Parameters

Heavy atom count
65
Fraction Csp3
0.71
Rotatable bonds
8
H-bond acceptors
13
H-bond donors
2
Molar refractivity
237.38
TPSA
161.34

LogP / Solubility

WLOGP
8.58
MLOGP
7.64
XLogP3
7.2
Consensus LogP
7.81
Log S (ESOL)
-10.72
Class (ESOL)
Insoluble
Log S (Ali)
-13.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.03
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.53

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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