CAS RN: 168037-22-7
cis-Miyabenol C
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.20250124 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS168037-22-7
- Purity/Analytical Methods: >99.0%
168037-22-7 / 5-[(2R,3R)-6-hydroxy-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
Basic Information
CAS
168037-22-7
Multi CAS
No
Molecular Formula
C42H32O9
Molecular Weight
680.700000
Exact Mass
680.204633
SMILES
C1=CC(=CC=C1/C=C\C2=C3[C@@H]([C@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=C6[C@H]([C@@H](OC6=CC(=C5)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O
InChI
InChI=1S/C42H32O9/c43-27-9-2-22(3-10-27)1-4-25-15-32(48)20-35-37(25)40(42(50-35)24-7-13-29(45)14-8-24)34-19-33(49)21-36-39(34)38(26-16-30(46)18-31(47)17-26)41(51-36)23-5-11-28(44)12-6-23/h1-21,38,40-49H
InChIKey
RKFYYCKIHVEWHX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
51
Aromatic heavy atom count
36
Fraction Csp3
0.1
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
7
Molar refractivity
189.66
TPSA
160.07
LogP / Solubility
WLOGP
8.33
MLOGP
7.39
XLogP3
7.7
Consensus LogP
7.81
Log S (ESOL)
-9.43
Class (ESOL)
Insoluble
Log S (Ali)
-11.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.72
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.96
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
8.5
Customers Also Viewed
-
-
(S)-2-(AzidoMethyl)-1-Boc-pyrrolidine
- CAS RN: 168049-26-1
- Product Code: starshine_CAS168049-26-1
- Purity/Analytical method: >99.0%
-
-
CIS-1-(BENZYLOXYCARBONYL)-5-METHYLPIPERIDINE-3-CARBOXYLIC ACID
- CAS RN: 168050-63-3
- Product Code: SSC-073288
-
-
