![CAS 1121764-44-0 (S)-5,5′,6,6′,7,7′,8,8′-Octahydro-3,3′-bis(4-methoxyphenyl)-[1,1′-binaphthalene]-2,2′-diol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1121764-44-0.gif)
CAS RN: 1121764-44-0
(S)-5,5′,6,6′,7,7′,8,8′-Octahydro-3,3′-bis(4-methoxyphenyl)-[1,1′-binaphthalene]-2,2′-diol
Product Availability
Choose a grade to view its available package options.
5 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260428 | 100mg / 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: SSC-012647
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
1121764-44-0 / 1-[2-hydroxy-3-(4-methoxyphenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
(S)-5,5',6,6',7,7',8,8'-Octahydro-3,3'-bis(4-methoxyphenyl)-[1,1'-binaphthalene]-2,2'-diol | (R)-3,3'-Bis(4-methoxyphenyl)-5,5',6,6',7,7',8,8'-octahydro-[1,1'-binaphthalene]-2,2'-diol | (R)-5,5',6,6',7,7',8,8'-Octahydro-3,3'-bis(4-methoxyphenyl)-[1,1'-binaphthalene]-2,2'-diol
Basic Information
CAS
1121764-44-0
Multi CAS
No
Molecular Formula
C34H34O4
Molecular Weight
506.600000
Exact Mass
506.245710
SMILES
COC1=CC=C(C=C1)C2=C(C(=C3CCCCC3=C2)C4=C5CCCCC5=CC(=C4O)C6=CC=C(C=C6)OC)O
InChI
InChI=1S/C34H34O4/c1-37-25-15-11-21(12-16-25)29-19-23-7-3-5-9-27(23)31(33(29)35)32-28-10-6-4-8-24(28)20-30(34(32)36)22-13-17-26(38-2)18-14-22/h11-20,35-36H,3-10H2,1-2H3
InChIKey
VLMGXFMYWVROBO-UHFFFAOYSA-N
Synonyms
(S)-5,5',6,6',7,7',8,8'-Octahydro-3,3'-bis(4-methoxyphenyl)-[1,1'-binaphthalene]-2,2'-diol
(R)-3,3'-Bis(4-methoxyphenyl)-5,5',6,6',7,7',8,8'-octahydro-[1,1'-binaphthalene]-2,2'-diol
(R)-5,5',6,6',7,7',8,8'-Octahydro-3,3'-bis(4-methoxyphenyl)-[1,1'-binaphthalene]-2,2'-diol
MFCD32671251
(R)-55'66'77'88'-Octahydro-33'-bis(4-methoxyphenyl)-[11'-binaphthalene]-22'-diol
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
24
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
152.47
TPSA
58.92
LogP / Solubility
WLOGP
7.87
MLOGP
6.97
XLogP3
8.8
Consensus LogP
7.88
Log S (ESOL)
-8.08
Class (ESOL)
Insoluble
Log S (Ali)
-9.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.09
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)
-0.22
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5
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