Trisarubicinol
TL;DR: Trisarubicinol (CAS 80470-08-2) is a chemical compound with molecular formula C40H51NO15 and molecular weight 785.33 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(9S)-7-[(2R,4S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,6,9,11-tetrahydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione
Also Known As: Trisarubicinol, (9S)-7-[(2R,4S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,6,9,11-tetrahydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione, 5,12-Naphthacenedione, 7,8,9,10-tetrahydro-1,6,8,11-tetrahydroxy-8-(1-hydroxyethyl)-10-((2,3,6-trideoxy-4-O-(2,6-dideoxy-4-O-((2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-, 5,12-Naphthacenedione, 7,8,9,10-tetrahydro-8-(1-hydroxyethyl)-1,6,8,11-tetrahydroxy-10-((2,3,6-trideoxy-4-O-(2,6-dideoxy-4-O-((2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-, (3S)-3,5,10,12-Tetrahydroxy-3-(1-hydroxyethyl)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl (4xi)-2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2R,6S)-6-methyl-5-oxooxan-2-yl]-alpha-L-lyxo-hexopyranosyl}-3-(dimethylamino)-alpha-L-threo-hexopyranoside
| Molecular Formula | C40H51NO15 |
|---|---|
| Molecular Weight | 785.33 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 231.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 16 |
| Rotatable Bonds | 8 |
| Exact Mass | 785.32587 |
| Heavy Atoms | 56 |
| Complexity | 1450.0 |
Chemical Identifiers
| CAS Number | 80470-08-2 |
|---|---|
| SMILES | C[C@H]1[C@H]([C@H](C[C@@H](O1)OC2[C@@H](O[C@H](C[C@@H]2N(C)C)OC3C[C@@](CC4=C3C(=C5C(=C4O)C(=O)C6=C(C5=O)C(=CC=C6)O)O)(C(C)O)O)C)O)O[C@H]7CCC(=O)[C@@H](O7)C |
| InChIKey | RFRIIINGCQOYCL-QCPFSNFXSA-N |
Product Overview
Trisarubicinol (CAS 80470-08-2), with molecular formula C40H51NO15 and molecular weight 785.33 g/mol. IUPAC: (9S)-7-[(2R,4S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,6,9,11-tetrahydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione.
Chemical Property Profile of Trisarubicinol
Property Insights of Trisarubicinol
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Trisarubicinol. The TPSA of 231.0 Ų indicates high polarity, suggesting Trisarubicinol may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Trisarubicinol has 6 hydrogen bond donor(s) and 16 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Trisarubicinol?
The CAS number of Trisarubicinol is 80470-08-2.
What is the molecular formula of Trisarubicinol?
The molecular formula of Trisarubicinol is C40H51NO15.
What is the molecular weight of Trisarubicinol?
The molecular weight of Trisarubicinol is 785.33 g/mol.
Where can I buy Trisarubicinol?
You can request a quote for Trisarubicinol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Trisarubicinol?
Yes, KEHONG BIO provides custom synthesis services for Trisarubicinol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.