Org 9991
TL;DR: Org 9991 (CAS 124898-74-4) is a chemical compound with molecular formula C37H63BrN2O4 and molecular weight 678.40 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2S,3S,5S,10S,13S,16S,17R)-3-acetyloxy-10,13-dimethyl-16-(1-methylazepan-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate bromide
Also Known As: Org 9991, [(2S,3S,5S,10S,13S,16S,17R)-3-acetyloxy-10,13-dimethyl-16-(1-methylazepan-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate;bromide, 1H-Azepinium, 1-((2beta,3alpha,5alpha,16beta,17beta)-3-(acetyloxy)-17-(1-oxobutoxy)-2-(1-piperidinyl)androstan-16-yl)hexahydro-1-methyl-, bromide, (8xi,9xi,14xi)-3alpha-(Acetyloxy)-17beta-(butanoyloxy)-16beta-(1-methylazepan-1-ium-1-yl)-2beta-(piperidin-1-yl)-5alpha-androstane bromide, [(2S,3S,5S,10S,13S,16S,17R)-3-acetyloxy-10,13-dimethyl-16-(1-methylazepan-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate bromide
| Molecular Formula | C37H63BrN2O4 |
|---|---|
| Molecular Weight | 678.40 g/mol |
| LogP | 4.1402 |
| Topological Polar Surface Area | 55.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 8 |
| Exact Mass | 678.3971 |
| Heavy Atoms | 44 |
| Complexity | 1000.0 |
Chemical Identifiers
| CAS Number | 124898-74-4 |
|---|---|
| SMILES | CCCC(=O)O[C@H]1[C@H](CC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)OC(=O)C)N5CCCCC5)C)C)[N+]6(CCCCCC6)C.[Br-] |
| InChIKey | FSUUHDJFCJPZOU-AZEHQEOFSA-M |
Product Overview
Org 9991 (CAS 124898-74-4), with molecular formula C37H63BrN2O4 and molecular weight 678.40 g/mol. IUPAC: [(2S,3S,5S,10S,13S,16S,17R)-3-acetyloxy-10,13-dimethyl-16-(1-methylazepan-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate bromide.
Chemical Property Profile of Org 9991
Property Insights of Org 9991
The XLogP value of 4.1402 indicates that Org 9991 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 55.8 Ų, Org 9991 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Org 9991 has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Org 9991?
The CAS number of Org 9991 is 124898-74-4.
What is the molecular formula of Org 9991?
The molecular formula of Org 9991 is C37H63BrN2O4.
What is the molecular weight of Org 9991?
The molecular weight of Org 9991 is 678.40 g/mol.
Where can I buy Org 9991?
You can request a quote for Org 9991 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Org 9991?
Yes, KEHONG BIO provides custom synthesis services for Org 9991 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.