Trioxacarcin B
TL;DR: Trioxacarcin B (CAS 81534-36-3) is a chemical compound with molecular formula C42H54O21 and molecular weight 894.32 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2S,3R,4R,6R)-6-[[17-[(2S,4R,5S,6S)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy-19-(dimethoxymethyl)-10,13,18-trihydroxy-18-(hydroxymethyl)-6-methoxy-3-methyl-11-oxo-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-8-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
Also Known As: Trioxacarcin B, Antibiotic DC 45B1, DC-45-B1, Trioxacarcin A, 14,17-deepoxy-14,17-dihydroxy-, [(2S,3R,4R,6R)-6-[[17-[(2S,4R,5S,6S)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy-19-(dimethoxymethyl)-10,13,18-trihydroxy-18-(hydroxymethyl)-6-methoxy-3-methyl-11-oxo-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-8-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
| Molecular Formula | C42H54O21 |
|---|---|
| Molecular Weight | 894.32 g/mol |
| LogP | 0.11492 |
| Topological Polar Surface Area | 294.35 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 21 |
| Rotatable Bonds | 11 |
| Exact Mass | 894.31573 |
| Heavy Atoms | 63 |
| Complexity | 2194.7898 |
Chemical Identifiers
| CAS Number | 81534-36-3 |
|---|---|
| SMILES | C[C@H]1[C@H]([C@](C[C@@H](O1)OC2CC(C(=O)C3=C(C4=C(C=C(C5=C4OC6(C7C5OC(C6(CO)O)(O7)C(OC)OC)O[C@H]8C[C@H]([C@]([C@@H](O8)C)(C(=O)C)O)O)C)C(=C23)OC)O)O)(C)O)OC(=O)C |
Product Overview
Trioxacarcin B (CAS 81534-36-3), with molecular formula C42H54O21 and molecular weight 894.32 g/mol. IUPAC: [(2S,3R,4R,6R)-6-[[17-[(2S,4R,5S,6S)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy-19-(dimethoxymethyl)-10,13,18-trihydroxy-18-(hydroxymethyl)-6-methoxy-3-methyl-11-oxo-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-8-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate.
Chemical Property Profile of Trioxacarcin B
Property Insights of Trioxacarcin B
The XLogP value of 0.11492 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Trioxacarcin B. The TPSA of 294.35 Ų indicates high polarity, suggesting Trioxacarcin B may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Trioxacarcin B has 7 hydrogen bond donor(s) and 21 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Trioxacarcin B?
The CAS number of Trioxacarcin B is 81534-36-3.
What is the molecular formula of Trioxacarcin B?
The molecular formula of Trioxacarcin B is C42H54O21.
What is the molecular weight of Trioxacarcin B?
The molecular weight of Trioxacarcin B is 894.32 g/mol.
Where can I buy Trioxacarcin B?
You can request a quote for Trioxacarcin B directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Trioxacarcin B?
Yes, KEHONG BIO provides custom synthesis services for Trioxacarcin B and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.