C44H55NO16.1/2H2O
TL;DR: C44H55NO16.1/2H2O (CAS 81975-85-1) is a chemical compound with molecular formula C44H55NO16 and molecular weight 853.35 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[5-[4-acetyloxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Also Known As: C44H55NO16.1/2H2O, C44-H55-N-O16.1/2H2-O, 1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-4-((4-O-(3-O-acetyl-2,6-dideoxy-4-O-((2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)-2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-6,11-dioxo-2-ethyl-2,5,7-trihydroxy-, methyl ester, (1R-(1-alpha,2-beta,4-beta))-, hydrate (2:1), Methyl 4-({4-O-[3-O-acetyl-2,6-dideoxy-4-O-(6-methyl-5-oxooxan-2-yl)hexopyranosyl]-2,3,6-trideoxy-3-(dimethylamino)hexopyranosyl}oxy)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate, methyl 4-[5-[4-acetyloxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
| Molecular Formula | C44H55NO16 |
|---|---|
| Molecular Weight | 853.35 g/mol |
| LogP | 3.7285 |
| Topological Polar Surface Area | 223.12 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 17 |
| Rotatable Bonds | 10 |
| Exact Mass | 853.3521 |
| Heavy Atoms | 61 |
| Complexity | 2069.854 |
Chemical Identifiers
| CAS Number | 81975-85-1 |
|---|---|
| SMILES | CCC1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)OC(=O)C)N(C)C)O |
Product Overview
C44H55NO16.1/2H2O (CAS 81975-85-1), with molecular formula C44H55NO16 and molecular weight 853.35 g/mol. IUPAC: methyl 4-[5-[4-acetyloxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate.
Chemical Property Profile of C44H55NO16.1/2H2O
Property Insights of C44H55NO16.1/2H2O
The XLogP value of 3.7285 indicates that C44H55NO16.1/2H2O is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 223.12 Ų indicates high polarity, suggesting C44H55NO16.1/2H2O may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, C44H55NO16.1/2H2O has 3 hydrogen bond donor(s) and 17 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of C44H55NO16.1/2H2O?
The CAS number of C44H55NO16.1/2H2O is 81975-85-1.
What is the molecular formula of C44H55NO16.1/2H2O?
The molecular formula of C44H55NO16.1/2H2O is C44H55NO16.
What is the molecular weight of C44H55NO16.1/2H2O?
The molecular weight of C44H55NO16.1/2H2O is 853.35 g/mol.
Where can I buy C44H55NO16.1/2H2O?
You can request a quote for C44H55NO16.1/2H2O directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C44H55NO16.1/2H2O?
Yes, KEHONG BIO provides custom synthesis services for C44H55NO16.1/2H2O and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.