Oxyprothepin embonate (1:1) monohydrate
TL;DR: Oxyprothepin embonate (1:1) monohydrate (CAS 41931-72-0) is a chemical compound with molecular formula C45H44N2O7S2 and molecular weight 788.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
Also Known As: Oxyprothepin embonate (1:1) monohydrate, 8-Methylthio-10-(4-(3-hydroxypropyl)piperazino)-10,11-dihydrodibenzo(b,f)thiepin embonate H2O, 1-Piperazinepropanol, 4-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-, 4,4'-methylenebis(3-hydroxy-2-naphthalenecarboxylate), hydrate (1:1:1), 4,4'-Methylenebis(3-hydroxynaphthalene-2-carboxylic acid)--3-{4-[8-(methylsulfanyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazin-1-yl}propan-1-ol (1/1), 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid; 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
| Molecular Formula | C45H44N2O7S2 |
|---|---|
| Molecular Weight | 788.26 g/mol |
| LogP | 8.5483 |
| Topological Polar Surface Area | 141.77 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 9 |
| Exact Mass | 788.259 |
| Heavy Atoms | 56 |
| Complexity | 2310.0234 |
Chemical Identifiers
| CAS Number | 41931-72-0 |
|---|---|
| SMILES | CSC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)CCCO.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O |
Product Overview
Oxyprothepin embonate (1:1) monohydrate (CAS 41931-72-0), with molecular formula C45H44N2O7S2 and molecular weight 788.26 g/mol. IUPAC: 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol.
Chemical Property Profile of Oxyprothepin embonate (1:1) monohydrate
Property Insights of Oxyprothepin embonate (1:1) monohydrate
The XLogP value of 8.5483 indicates that Oxyprothepin embonate (1:1) monohydrate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 141.77 Ų indicates high polarity, suggesting Oxyprothepin embonate (1:1) monohydrate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Oxyprothepin embonate (1:1) monohydrate has 5 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Oxyprothepin embonate (1:1) monohydrate?
The CAS number of Oxyprothepin embonate (1:1) monohydrate is 41931-72-0.
What is the molecular formula of Oxyprothepin embonate (1:1) monohydrate?
The molecular formula of Oxyprothepin embonate (1:1) monohydrate is C45H44N2O7S2.
What is the molecular weight of Oxyprothepin embonate (1:1) monohydrate?
The molecular weight of Oxyprothepin embonate (1:1) monohydrate is 788.26 g/mol.
Where can I buy Oxyprothepin embonate (1:1) monohydrate?
You can request a quote for Oxyprothepin embonate (1:1) monohydrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Oxyprothepin embonate (1:1) monohydrate?
Yes, KEHONG BIO provides custom synthesis services for Oxyprothepin embonate (1:1) monohydrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.