Kalbreclasine
TL;DR: Kalbreclasine (CAS 98900-01-7) is a chemical compound with molecular formula C20H23NO12 and molecular weight 469.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3S,4S,4aR)-3,4,7-trihydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
Also Known As: Kalbreclasine, J2.766.275G, (2S,3S,4S,4aR)-3,4,7-trihydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one, (2S)-2alpha-(beta-D-Glucopyranosyloxy)-3,4,4abeta,5-tetrahydro-3beta,4beta,7-trihydroxy[1,3]dioxolo[4,5-j]phenanthridine-6(2H)-one, (2S,3S,4S,4aR)-3,4,7-trihydroxy-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-3,4,4a,5-tetrahydro-2H-(1,3)dioxolo(4,5-j)phenanthridin-6-one
| Molecular Formula | C20H23NO12 |
|---|---|
| Molecular Weight | 469.12 g/mol |
| LogP | -2.8 |
| Topological Polar Surface Area | 208.0 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 3 |
| Exact Mass | 469.12204 |
| Heavy Atoms | 33 |
| Complexity | 795.0 |
Chemical Identifiers
| CAS Number | 98900-01-7 |
|---|---|
| SMILES | C1OC2=C(O1)C(=C3C(=C2)C4=C[C@@H]([C@H]([C@H]([C@@H]4NC3=O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O |
| InChIKey | SHDYPIISBMIEEN-IVALFBGTSA-N |
Product Overview
Kalbreclasine (CAS 98900-01-7), with molecular formula C20H23NO12 and molecular weight 469.12 g/mol. IUPAC: (2S,3S,4S,4aR)-3,4,7-trihydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one.
Chemical Property Profile of Kalbreclasine
Property Insights of Kalbreclasine
The XLogP value of -2.8 indicates that Kalbreclasine is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 208.0 Ų indicates high polarity, suggesting Kalbreclasine may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Kalbreclasine has 8 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Kalbreclasine?
The CAS number of Kalbreclasine is 98900-01-7.
What is the molecular formula of Kalbreclasine?
The molecular formula of Kalbreclasine is C20H23NO12.
What is the molecular weight of Kalbreclasine?
The molecular weight of Kalbreclasine is 469.12 g/mol.
Where can I buy Kalbreclasine?
You can request a quote for Kalbreclasine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Kalbreclasine?
Yes, KEHONG BIO provides custom synthesis services for Kalbreclasine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.