![CAS 1636177-44-0 (1R)-5,5′,6,6′,7,7′,8,8′-Octahydro-3,3′-di-1-pyrenyl-[1,1′-binaphthalene]-2,2′-diol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1636177-44-0.gif)
CAS RN: 1636177-44-0
(1R)-5,5′,6,6′,7,7′,8,8′-Octahydro-3,3′-di-1-pyrenyl-[1,1′-binaphthalene]-2,2′-diol
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250317 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1636177-44-0
- Purity/Analytical Methods: >99.0%
1636177-44-0 / 1-(2-hydroxy-3-pyren-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-pyren-1-yl-5,6,7,8-tetrahydronaphthalen-2-ol
Basic Information
CAS
1636177-44-0
Multi CAS
No
Molecular Formula
C52H38O2
Molecular Weight
694.900000
Exact Mass
694.287180
SMILES
C1CCC2=C(C(=C(C=C2C1)C3=C4C=CC5=CC=CC6=C5C4=C(C=C6)C=C3)O)C7=C8CCCCC8=CC(=C7O)C9=C1C=CC2=CC=CC3=C2C1=C(C=C3)C=C9
InChI
InChI=1S/C52H38O2/c53-51-43(39-23-19-33-17-15-29-9-5-11-31-21-25-41(39)47(33)45(29)31)27-35-7-1-3-13-37(35)49(51)50-38-14-4-2-8-36(38)28-44(52(50)54)40-24-20-34-18-16-30-10-6-12-32-22-26-42(40)48(34)46(30)32/h5-6,9-12,15-28,53-54H,1-4,7-8,13-14H2
InChIKey
YNNGMKJMXCSEJI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
54
Aromatic heavy atom count
44
Fraction Csp3
0.15
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
226.77
TPSA
40.46
LogP / Solubility
WLOGP
13.65
MLOGP
12.07
XLogP3
15.1
Consensus LogP
13.61
Log S (ESOL)
-13.15
Class (ESOL)
Insoluble
Log S (Ali)
-15.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.87
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)
2.73
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
8.5
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