![CAS 177262-30-5 1H-Cyclopenta[b]benzofuran-2-carboxamide, 2,3,3a,8b-tetrahydro-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-, (1R,2R,3S,3aR,8bS)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/177262-30-5.gif)
CAS RN: 177262-30-5
1H-Cyclopenta[b]benzofuran-2-carboxamide, 2,3,3a,8b-tetrahydro-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-, (1R,2R,3S,3aR,8bS)-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250927 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS177262-30-5
- Purity/Analytical Methods: >99.0%
177262-30-5 / (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
Basic Information
CAS
177262-30-5
Multi CAS
No
Molecular Formula
C27H27NO7
Molecular Weight
477.500000
Exact Mass
477.178752
SMILES
COC1=CC=C(C=C1)[C@]23[C@@H]([C@H]([C@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C(=O)N)C5=CC=CC=C5
InChI
InChI=1S/C27H27NO7/c1-32-17-11-9-16(10-12-17)27-22(15-7-5-4-6-8-15)21(25(28)30)24(29)26(27,31)23-19(34-3)13-18(33-2)14-20(23)35-27/h4-14,21-22,24,29,31H,1-3H3,(H2,28,30)/t21-,22-,24-,26+,27+/m1/s1
InChIKey
RMNPQEWLGQURNX-PXIJUOARSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.3
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
3
Molar refractivity
126.62
TPSA
120.47
LogP / Solubility
WLOGP
2.45
MLOGP
2.19
XLogP3
2.2
Consensus LogP
2.28
Log S (ESOL)
-4.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.52
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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