Nalmafene 3-O-diglucuronide
TL;DR: Nalmafene 3-O-diglucuronide (CAS 14012-72-7) is a chemical compound with molecular formula C33H41NO15 and molecular weight 691.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-[6-carboxy-2-[[3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Also Known As: Nalmafene 3-O-diglucuronide, Nalmefene 3-O-diglucuronide, 17-(cyclopropylmethyl)-14-hydroxy-6-methylidene-4,5-epoxymorphinan-3-yl 2-o-hexopyranuronosylhexopyranosiduronic acid, 6-[6-Carboxy-2-[[3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
| Molecular Formula | C33H41NO15 |
|---|---|
| Molecular Weight | 691.25 g/mol |
| LogP | -2.9 |
| Topological Polar Surface Area | 245.0 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 16 |
| Rotatable Bonds | 8 |
| Exact Mass | 691.2476 |
| Heavy Atoms | 49 |
| Complexity | 1350.0 |
Chemical Identifiers
| CAS Number | 14012-72-7 |
|---|---|
| SMILES | C=C1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)CCN3CC8CC8)O |
| InChIKey | SIQVTALXLWFRFE-UHFFFAOYSA-N |
Product Overview
Nalmafene 3-O-diglucuronide (CAS 14012-72-7), with molecular formula C33H41NO15 and molecular weight 691.25 g/mol. IUPAC: 6-[6-carboxy-2-[[3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
Chemical Property Profile of Nalmafene 3-O-diglucuronide
Property Insights of Nalmafene 3-O-diglucuronide
The XLogP value of -2.9 indicates that Nalmafene 3-O-diglucuronide is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 245.0 Ų indicates high polarity, suggesting Nalmafene 3-O-diglucuronide may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Nalmafene 3-O-diglucuronide has 8 hydrogen bond donor(s) and 16 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Nalmafene 3-O-diglucuronide?
The CAS number of Nalmafene 3-O-diglucuronide is 14012-72-7.
What is the molecular formula of Nalmafene 3-O-diglucuronide?
The molecular formula of Nalmafene 3-O-diglucuronide is C33H41NO15.
What is the molecular weight of Nalmafene 3-O-diglucuronide?
The molecular weight of Nalmafene 3-O-diglucuronide is 691.25 g/mol.
Where can I buy Nalmafene 3-O-diglucuronide?
You can request a quote for Nalmafene 3-O-diglucuronide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Nalmafene 3-O-diglucuronide?
Yes, KEHONG BIO provides custom synthesis services for Nalmafene 3-O-diglucuronide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.