CAS RN: 177468-85-8
Aglain 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.20250418 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS177468-85-8
- Purity/Analytical Methods: >99.0%
177468-85-8 / (2S)-N-[(2S)-1-[(1S,9S,10S,11R,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbutanamide
Basic Information
CAS
177468-85-8
Multi CAS
No
Molecular Formula
C36H42N2O8
Molecular Weight
630.700000
Exact Mass
630.294116
SMILES
CC[C@H](C)C(=O)N[C@@H]1CCCN1C(=O)[C@@H]2[C@H]([C@@]3([C@@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C5=CC=C(C=C5)OC)C6=CC=CC=C6
InChI
InChI=1S/C36H42N2O8/c1-6-21(2)32(39)37-28-13-10-18-38(28)33(40)31-29(22-11-8-7-9-12-22)36(23-14-16-24(43-3)17-15-23)34(41)35(31,42)30-26(45-5)19-25(44-4)20-27(30)46-36/h7-9,11-12,14-17,19-21,28-29,31,34,41-42H,6,10,13,18H2,1-5H3,(H,37,39)/t21-,28-,29+,31-,34+,35+,36+/m0/s1
InChIKey
KPCVKSYNYMIDEN-JQCYSCQSSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
18
Fraction Csp3
0.44
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
3
Molar refractivity
169.76
TPSA
126.79
LogP / Solubility
WLOGP
4.07
MLOGP
3.64
XLogP3
4.2
Consensus LogP
3.97
Log S (ESOL)
-6.01
Class (ESOL)
Insoluble
Log S (Ali)
-7.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.22
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10
Customers Also Viewed
-
(R)-2-AMINO-1,1,1-TRIFLUOROPROPANE HYDROCHLORIDE
- CAS RN: 177469-12-4
- Product Code: SSC-077581
-
Unii-Q70OH404hr
- CAS RN: 177469-96-4
- Product Code: starshine_CAS177469-96-4
- Purity/Analytical method: >99.0%
-
Levofloxacin Related Compound C (25 mg) ((S)-ethyl 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylate)
- CAS RN: 177472-30-9
- Product Code: starshine_CAS177472-30-9
- Purity/Analytical method: >99.0%
-
(R)-2-(Boc-amino)-4-bromobutyric acid methyl ester
- CAS RN: 177472-33-2
- Product Code: SSC-077584
-
Carbamic acid, [2-(hydroxymethyl)cyclopropyl]-, 1,1-dimethylethyl ester, (1S-
- CAS RN: 177472-48-9
- Product Code: SSC-077585
-
Carbamic acid, [2-(hydroxymethyl)cyclopropyl]-, 1,1-dimethylethyl ester, (1R-
- CAS RN: 177472-54-7
- Product Code: starshine_CAS177472-54-7
- Purity/Analytical method: >99.0%
![CAS 177472-30-9 Levofloxacin Related Compound C (25 mg) ((S)-ethyl 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylate) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/177472-30-9.gif)
![CAS 177472-48-9 Carbamic acid, [2-(hydroxymethyl)cyclopropyl]-, 1,1-dimethylethyl ester, (1S- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/177472-48-9.gif)
![CAS 177472-54-7 Carbamic acid, [2-(hydroxymethyl)cyclopropyl]-, 1,1-dimethylethyl ester, (1R- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/177472-54-7.gif)