3alpha,17beta-Diacetoxy-2beta,16beta-dipiperidino-5alpha-androstane diprop-2-ynylbromide
TL;DR: 3alpha,17beta-Diacetoxy-2beta,16beta-dipiperidino-5alpha-androstane diprop-2-ynylbromide (CAS 50587-97-8) is a chemical compound with molecular formula C39H60Br2N2O4 and molecular weight 778.29 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3S,5S,10S,13S,17R)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-prop-2-ynylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate dibromide
Also Known As: 3alpha,17beta-Diacetoxy-2beta,16beta-dipiperidino-5alpha-androstane diprop-2-ynylbromide, Piperidinium, 1,1'-(2-beta,16-beta-(3-alpha,17-beta-dihydroxy-5-alpha-androstanylene))bis(1-(prop-2-ynyl)-, dibromide, diacetate, 3,17-Bis(acetyloxy)-2,16-bis[1-(prop-2-yn-1-yl)piperidin-1-ium-1-yl]androstane dibromide, (8xi,9xi,14xi)-3alpha,17beta-Bis(acetyloxy)-2,16-bis[1-(prop-2-yn-1-yl)piperidin-1-ium-1-yl]-5alpha-androstane dibromide, [(3S,5S,10S,13S,17R)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-prop-2-ynylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate dibromide
| Molecular Formula | C39H60Br2N2O4 |
|---|---|
| Molecular Weight | 778.29 g/mol |
| LogP | 0.1253 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 778.292 |
| Heavy Atoms | 47 |
| Complexity | 1216.199 |
Chemical Identifiers
| CAS Number | 50587-97-8 |
|---|---|
| SMILES | CC(=O)O[C@H]1C[C@@H]2CCC3C([C@]2(CC1[N+]4(CCCCC4)CC#C)C)CC[C@]5(C3CC([C@@H]5OC(=O)C)[N+]6(CCCCC6)CC#C)C.[Br-].[Br-] |
Product Overview
3alpha,17beta-Diacetoxy-2beta,16beta-dipiperidino-5alpha-androstane diprop-2-ynylbromide (CAS 50587-97-8), with molecular formula C39H60Br2N2O4 and molecular weight 778.29 g/mol. IUPAC: [(3S,5S,10S,13S,17R)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-prop-2-ynylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate dibromide.
Chemical Property Profile of 3alpha,17beta-Diacetoxy-2beta,16beta-dipiperidino-5alpha-androstane diprop-2-ynylbromide
Property Insights of 3alpha,17beta-Diacetoxy-2beta,16beta-dipiperidino-5alpha-androstane diprop-2-ynylbromide
The XLogP value of 0.1253 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3alpha,17beta-Diacetoxy-2beta,16beta-dipiperidino-5alpha-androstane diprop-2-ynylbromide. With a topological polar surface area (TPSA) of 52.6 Ų, 3alpha,17beta-Diacetoxy-2beta,16beta-dipiperidino-5alpha-androstane diprop-2-ynylbromide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3alpha,17beta-Diacetoxy-2beta,16beta-dipiperidino-5alpha-androstane diprop-2-ynylbromide has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3alpha,17beta-Diacetoxy-2beta,16beta-dipiperidino-5alpha-androstane diprop-2-ynylbromide?
The CAS number of 3alpha,17beta-Diacetoxy-2beta,16beta-dipiperidino-5alpha-androstane diprop-2-ynylbromide is 50587-97-8.
What is the molecular formula of 3alpha,17beta-Diacetoxy-2beta,16beta-dipiperidino-5alpha-androstane diprop-2-ynylbromide?
The molecular formula of 3alpha,17beta-Diacetoxy-2beta,16beta-dipiperidino-5alpha-androstane diprop-2-ynylbromide is C39H60Br2N2O4.
What is the molecular weight of 3alpha,17beta-Diacetoxy-2beta,16beta-dipiperidino-5alpha-androstane diprop-2-ynylbromide?
The molecular weight of 3alpha,17beta-Diacetoxy-2beta,16beta-dipiperidino-5alpha-androstane diprop-2-ynylbromide is 778.29 g/mol.
Where can I buy 3alpha,17beta-Diacetoxy-2beta,16beta-dipiperidino-5alpha-androstane diprop-2-ynylbromide?
You can request a quote for 3alpha,17beta-Diacetoxy-2beta,16beta-dipiperidino-5alpha-androstane diprop-2-ynylbromide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3alpha,17beta-Diacetoxy-2beta,16beta-dipiperidino-5alpha-androstane diprop-2-ynylbromide?
Yes, KEHONG BIO provides custom synthesis services for 3alpha,17beta-Diacetoxy-2beta,16beta-dipiperidino-5alpha-androstane diprop-2-ynylbromide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.