![CAS 1011465-22-7 R-3,3′-di-9-phenanthrenyl-5,5′,6,6′,7,7′,8,8′-octahydro-1,1′-Binaphthalene]-2,2′-diol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1011465-22-7.gif)
CAS RN: 1011465-22-7
R-3,3′-di-9-phenanthrenyl-5,5′,6,6′,7,7′,8,8′-octahydro-1,1′-Binaphthalene]-2,2′-diol
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260601 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1011465-22-7
- Purity/Analytical Methods: >99.0%
1011465-22-7 / 1-(2-hydroxy-3-phenanthren-9-yl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-phenanthren-9-yl-5,6,7,8-tetrahydronaphthalen-2-ol
(1R)-5,5',6,6',7,7',8,8'-Octahydro-3,3'-di-9-phenanthrenyl-[1,1'-binaphthalene]-2,2'-diol | (R)-5,5',6,6',7,7',8,8'-Octahydro-3,3'-di-9-phenanthrenyl-[1,1'-binaphthalene]-2,2'-diol | (1S)-5,5',6,6',7,7',8,8'-Octahydro-3,3'-di-9-phenanthrenyl-[1,1'-binaphthalene]-2,2'-diol
Basic Information
CAS
1011465-22-7
Multi CAS
No
Molecular Formula
C48H38O2
Molecular Weight
646.800000
Exact Mass
646.287180
SMILES
C1CCC2=C(C(=C(C=C2C1)C3=CC4=CC=CC=C4C5=CC=CC=C53)O)C6=C7CCCCC7=CC(=C6O)C8=CC9=CC=CC=C9C1=CC=CC=C18
InChI
InChI=1S/C48H38O2/c49-47-43(41-25-29-13-1-5-17-33(29)37-21-9-11-23-39(37)41)27-31-15-3-7-19-35(31)45(47)46-36-20-8-4-16-32(36)28-44(48(46)50)42-26-30-14-2-6-18-34(30)38-22-10-12-24-40(38)42/h1-2,5-6,9-14,17-18,21-28,49-50H,3-4,7-8,15-16,19-20H2
InChIKey
RBFFCMYYMCPORO-UHFFFAOYSA-N
Synonyms
(1R)-5,5',6,6',7,7',8,8'-Octahydro-3,3'-di-9-phenanthrenyl-[1,1'-binaphthalene]-2,2'-diol
(R)-5,5',6,6',7,7',8,8'-Octahydro-3,3'-di-9-phenanthrenyl-[1,1'-binaphthalene]-2,2'-diol
(1S)-5,5',6,6',7,7',8,8'-Octahydro-3,3'-di-9-phenanthrenyl-[1,1'-binaphthalene]-2,2'-diol
MFCD30541642
[1,1'-Binaphthalene]-2,2'-diol, 5,5',6,6',7,7',8,8'-octahydro-3,3'-di-9-phenanthrenyl-, (1R)-
Computed Properties
Structural Parameters
Heavy atom count
50
Aromatic heavy atom count
40
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
209.39
TPSA
40.46
LogP / Solubility
WLOGP
12.47
MLOGP
11.03
XLogP3
13.8
Consensus LogP
12.43
Log S (ESOL)
-12.1
Class (ESOL)
Insoluble
Log S (Ali)
-13.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.57
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.19
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
7.5
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