Benzo(a)pyrene-3,6-quinol diglucuronide
TL;DR: Benzo(a)pyrene-3,6-quinol diglucuronide (CAS 97287-75-7) is a chemical compound with molecular formula C32H28O14 and molecular weight 636.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3S,4S,5R,6S)-6-[6-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxybenzo[a]pyren-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Also Known As: BP-3,6-Quinol-dgl, Benzo(a)pyrene-3,6-quinol diglucuronide, (2S,3S,4S,5R,6S)-6-[6-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxybenzo[a]pyren-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid, beta-D-Glucopyranosiduronic acid, benzo(a)pyren-3,6-diylbis-, 3-(Hexopyranuronosyloxy)benzo[pqr]tetraphen-6-yl hexopyranosiduronic acid
| Molecular Formula | C32H28O14 |
|---|---|
| Molecular Weight | 636.15 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 233.0 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 6 |
| Exact Mass | 636.1479 |
| Heavy Atoms | 46 |
| Complexity | 1140.0 |
Chemical Identifiers
| CAS Number | 97287-75-7 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C3=C4C(=C2OC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C=CC6=C(C=CC(=C64)C=C3)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O |
| InChIKey | XJZJSOOVGHURSS-MOMWAVNLSA-N |
Product Overview
Benzo(a)pyrene-3,6-quinol diglucuronide (CAS 97287-75-7), with molecular formula C32H28O14 and molecular weight 636.15 g/mol. IUPAC: (2S,3S,4S,5R,6S)-6-[6-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxybenzo[a]pyren-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
Chemical Property Profile of Benzo(a)pyrene-3,6-quinol diglucuronide
Property Insights of Benzo(a)pyrene-3,6-quinol diglucuronide
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzo(a)pyrene-3,6-quinol diglucuronide. The TPSA of 233.0 Ų indicates high polarity, suggesting Benzo(a)pyrene-3,6-quinol diglucuronide may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Benzo(a)pyrene-3,6-quinol diglucuronide has 8 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Benzo(a)pyrene-3,6-quinol diglucuronide?
The CAS number of Benzo(a)pyrene-3,6-quinol diglucuronide is 97287-75-7.
What is the molecular formula of Benzo(a)pyrene-3,6-quinol diglucuronide?
The molecular formula of Benzo(a)pyrene-3,6-quinol diglucuronide is C32H28O14.
What is the molecular weight of Benzo(a)pyrene-3,6-quinol diglucuronide?
The molecular weight of Benzo(a)pyrene-3,6-quinol diglucuronide is 636.15 g/mol.
Where can I buy Benzo(a)pyrene-3,6-quinol diglucuronide?
You can request a quote for Benzo(a)pyrene-3,6-quinol diglucuronide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzo(a)pyrene-3,6-quinol diglucuronide?
Yes, KEHONG BIO provides custom synthesis services for Benzo(a)pyrene-3,6-quinol diglucuronide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.