Avenacin B-2
TL;DR: Avenacin B-2 (CAS 90547-93-6) is a chemical compound with molecular formula C54H80O20 and molecular weight 1048.52 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1S,3R,5R,6R,9S,11R,14R,15S,17S,18S,20S,21R,23R)-21-formyl-17-hydroxy-9-[(2S,3R,4S,5S)-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-20-yl] benzoate
Also Known As: Avenacin B-2, Avenacin B2, J1.348.258F, [(1S,3R,5R,6R,9S,11R,14R,15S,17S,18S,20S,21R,23R)-21-formyl-17-hydroxy-9-[(2S,3R,4S,5S)-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-20-yl] benzoate, (2S,3R,4aR,4bS,5aR,6aR,6bR,9S,10aR,12aR,12bS,14S,14aS)-3-formyl-14-hydroxy-9-{[(2S,3R,4S,5S)-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-3,6b,10,10,12a,12b,14a-heptamethyl-icosahydro-1H-piceno[13,12b-b]oxiren-2-yl benzoate
| Molecular Formula | C54H80O20 |
|---|---|
| Molecular Weight | 1048.52 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 314.0 Ų |
| Hydrogen Bond Donors | 10 |
| Hydrogen Bond Acceptors | 20 |
| Rotatable Bonds | 12 |
| Exact Mass | 1048.5243 |
| Heavy Atoms | 74 |
| Complexity | 2060.0 |
Chemical Identifiers
| CAS Number | 90547-93-6 |
|---|---|
| SMILES | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@@H]4[C@]5([C@]3(C[C@@H]([C@@]6([C@H]5C[C@@]([C@H](C6)OC(=O)C7=CC=CC=C7)(C)C=O)C)O)C)O4)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| InChIKey | RTMPAEPNXWUCGZ-ITFDNFFVSA-N |
Product Overview
Avenacin B-2 (CAS 90547-93-6), with molecular formula C54H80O20 and molecular weight 1048.52 g/mol. IUPAC: [(1S,3R,5R,6R,9S,11R,14R,15S,17S,18S,20S,21R,23R)-21-formyl-17-hydroxy-9-[(2S,3R,4S,5S)-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-20-yl] benzoate.
Chemical Property Profile of Avenacin B-2
Property Insights of Avenacin B-2
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Avenacin B-2. The TPSA of 314.0 Ų indicates high polarity, suggesting Avenacin B-2 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Avenacin B-2 has 10 hydrogen bond donor(s) and 20 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Avenacin B-2?
The CAS number of Avenacin B-2 is 90547-93-6.
What is the molecular formula of Avenacin B-2?
The molecular formula of Avenacin B-2 is C54H80O20.
What is the molecular weight of Avenacin B-2?
The molecular weight of Avenacin B-2 is 1048.52 g/mol.
Where can I buy Avenacin B-2?
You can request a quote for Avenacin B-2 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Avenacin B-2?
Yes, KEHONG BIO provides custom synthesis services for Avenacin B-2 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.