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CAS 82266-85-1 (6aR,7R,9aR)-11-((3S,5R)-3,5-dihydroxy-2-Methylcyclohex-1-en-1-yl)-6a-Methyl-7-((R)-6-Methylheptan-2-yl)-2-phenyl-4a,5,6,6a,7,8,9,9a-octahydrocyclopenta[f][1,2,4]triazolo[1,2-a]cinnoline-1,3(2H,11H)-dione molecular structure lightbox
CAS RN: 82266-85-1

(6aR,7R,9aR)-11-((3S,5R)-3,5-dihydroxy-2-Methylcyclohex-1-en-1-yl)-6a-Methyl-7-((R)-6-Methylheptan-2-yl)-2-phenyl-4a,5,6,6a,7,8,9,9a-octahydrocyclopenta[f][1,2,4]triazolo[1,2-a]cinnoline-1,3(2H,11H)-dione

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250111 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS82266-85-1
  • Purity/Analytical Methods: >99.0%
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82266-85-1 / (1R,7S,10R,13R,14R)-7-[(3S,5R)-3,5-dihydroxy-2-methylcyclohexen-1-yl]-14-methyl-13-[(2R)-6-methylheptan-2-yl]-4-phenyl-2,4,6-triazatetracyclo[7.7.0.02,6.010,14]hexadec-8-ene-3,5-dione

Standard CAS: 82266-85-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
82266-85-1
Multi CAS
Yes
Molecular Formula
C35H49N3O4
Molecular Weight
575.800000
Exact Mass
575.372307
InChI
InChI=1S/C35H49N3O4/c1-21(2)10-9-11-22(3)28-14-15-29-27-20-31(26-18-25(39)19-32(40)23(26)4)38-34(42)36(24-12-7-6-8-13-24)33(41)37(38)30(27)16-17-35(28,29)5/h6-8,12-13,20-22,25,28-32,39-40H,9-11,14-19H2,1-5H3/t22-,25-,28-,29+,30-,31+,32+,35-/m1/s1
InChIKey
PTIHYNIKYFVMFI-QLUNSSTRSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
11
Fraction Csp3
0.66
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
2
Molar refractivity
165.8
TPSA
89.39

LogP / Solubility

WLOGP
5.94
MLOGP
5.28
XLogP3
6.2
Consensus LogP
5.81
Log S (ESOL)
-6.89
Class (ESOL)
Insoluble
Log S (Ali)
-8.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.18
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.01

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
9.5

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