(S)-Maralixibat
TL;DR: (S)-Maralixibat (CAS 760930-98-1) is a chemical compound with molecular formula C40H56N3O4S+ and molecular weight 674.40 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4S,5S)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
Also Known As: (S)-Maralixibat, Maralixibat, (S)-, 1-[[4-[[4-[(4S,5S)-3,3-Dibutyl-7-(dimethylamino)-2,3,4,5-tetrahydro-4-hydroxy-1,1-dioxido-1-benzothiepin-5-yl]phenoxy]methyl]phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane, 4-Aza-1-azoniabicyclo[2.2.2]octane, 1-[[4-[[4-[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-2,3,4,5-tetrahydro-4-hydroxy-1,1-dioxido-1-benzothiepin-5-yl]phenoxy]methyl]phenyl]methyl]-
| Molecular Formula | C40H56N3O4S+ |
|---|---|
| Molecular Weight | 674.40 g/mol |
| LogP | 6.6245 |
| Topological Polar Surface Area | 70.08 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 13 |
| Exact Mass | 674.3992 |
| Heavy Atoms | 48 |
| Complexity | 1608.109 |
Chemical Identifiers
| CAS Number | 760930-98-1 |
|---|---|
| SMILES | CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)[C@@H]([C@@H]1O)C3=CC=C(C=C3)OCC4=CC=C(C=C4)C[N+]56CCN(CC5)CC6)CCCC |
Product Overview
(S)-Maralixibat (CAS 760930-98-1), with molecular formula C40H56N3O4S+ and molecular weight 674.40 g/mol. IUPAC: (4S,5S)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
Chemical Property Profile of (S)-Maralixibat
Property Insights of (S)-Maralixibat
The XLogP value of 6.6245 indicates that (S)-Maralixibat is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 70.08 Ų falls within the moderate polarity range, balancing permeability and solubility for (S)-Maralixibat. Following Lipinski's Rule of Five, (S)-Maralixibat has 1 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 (S)-Maralixibat?
The CAS number of (S)-Maralixibat is 760930-98-1.
What is the molecular formula of (S)-Maralixibat?
The molecular formula of (S)-Maralixibat is C40H56N3O4S+.
What is the molecular weight of (S)-Maralixibat?
The molecular weight of (S)-Maralixibat is 674.40 g/mol.
Where can I buy (S)-Maralixibat?
You can request a quote for (S)-Maralixibat directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (S)-Maralixibat?
Yes, KEHONG BIO provides custom synthesis services for (S)-Maralixibat and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.