![8-acetyl-8-hydroxy-5a,7a-dimethyl-2-oxo-2,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-hexadecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-9-yl thiocyanate structure](/static/products/3036/3036-37-1.webp)
8-acetyl-8-hydroxy-5a,7a-dimethyl-2-oxo-2,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-hexadecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-9-yl thiocyanate
TL;DR: 8-acetyl-8-hydroxy-5a,7a-dimethyl-2-oxo-2,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-hexadecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-9-yl thiocyanate (CAS 3036-37-1) is a chemical compound with molecular formula C22H30N2O3S and molecular weight 402.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1-acetyl-1-hydroxy-10a,12a-dimethyl-7-oxo-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydroindeno[4,5-i][3]benzazepin-2-yl) thiocyanate
Also Known As: 8-acetyl-8-hydroxy-5a,7a-dimethyl-2-oxo-2,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-hexadecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-9-yl thiocyanate, (1-acetyl-1-hydroxy-10a,12a-dimethyl-7-oxo-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydroindeno[4,5-i][3]benzazepin-2-yl) thiocyanate
| Molecular Formula | C22H30N2O3S |
|---|---|
| Molecular Weight | 402.20 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 115.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 402.19772 |
| Heavy Atoms | 28 |
| Complexity | 801.0 |
Chemical Identifiers
| CAS Number | 3036-37-1 |
|---|---|
| SMILES | CC(=O)C1(C(CC2C1(CCC3C2CCC4=CC(=O)NCCC34C)C)SC#N)O |
| InChIKey | GTLFRUJCEXCPNB-UHFFFAOYSA-N |
Product Overview
8-acetyl-8-hydroxy-5a,7a-dimethyl-2-oxo-2,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-hexadecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-9-yl thiocyanate (CAS 3036-37-1), with molecular formula C22H30N2O3S and molecular weight 402.20 g/mol. IUPAC: (1-acetyl-1-hydroxy-10a,12a-dimethyl-7-oxo-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydroindeno[4,5-i][3]benzazepin-2-yl) thiocyanate.
Chemical Property Profile of 8-acetyl-8-hydroxy-5a,7a-dimethyl-2-oxo-2,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-hexadecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-9-yl thiocyanate
Property Insights of 8-acetyl-8-hydroxy-5a,7a-dimethyl-2-oxo-2,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-hexadecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-9-yl thiocyanate
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 8-acetyl-8-hydroxy-5a,7a-dimethyl-2-oxo-2,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-hexadecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-9-yl thiocyanate. The TPSA of 115.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 8-acetyl-8-hydroxy-5a,7a-dimethyl-2-oxo-2,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-hexadecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-9-yl thiocyanate. Following Lipinski's Rule of Five, 8-acetyl-8-hydroxy-5a,7a-dimethyl-2-oxo-2,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-hexadecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-9-yl thiocyanate has 2 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 8-acetyl-8-hydroxy-5a,7a-dimethyl-2-oxo-2,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-hexadecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-9-yl thiocyanate?
The CAS number of 8-acetyl-8-hydroxy-5a,7a-dimethyl-2-oxo-2,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-hexadecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-9-yl thiocyanate is 3036-37-1.
What is the molecular formula of 8-acetyl-8-hydroxy-5a,7a-dimethyl-2-oxo-2,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-hexadecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-9-yl thiocyanate?
The molecular formula of 8-acetyl-8-hydroxy-5a,7a-dimethyl-2-oxo-2,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-hexadecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-9-yl thiocyanate is C22H30N2O3S.
What is the molecular weight of 8-acetyl-8-hydroxy-5a,7a-dimethyl-2-oxo-2,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-hexadecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-9-yl thiocyanate?
The molecular weight of 8-acetyl-8-hydroxy-5a,7a-dimethyl-2-oxo-2,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-hexadecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-9-yl thiocyanate is 402.20 g/mol.
Where can I buy 8-acetyl-8-hydroxy-5a,7a-dimethyl-2-oxo-2,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-hexadecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-9-yl thiocyanate?
You can request a quote for 8-acetyl-8-hydroxy-5a,7a-dimethyl-2-oxo-2,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-hexadecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-9-yl thiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 8-acetyl-8-hydroxy-5a,7a-dimethyl-2-oxo-2,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-hexadecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-9-yl thiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 8-acetyl-8-hydroxy-5a,7a-dimethyl-2-oxo-2,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-hexadecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-9-yl thiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.