(8S,10S)-6,8,10,11-tetrahydroxy-1-methoxy-8-{2-[(4-methoxyphenyl)diphenylmethoxy]acetyl}-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

• ChemBase ID: 173113
• Molecular Formular: C41H34O10
• Molecular Mass: 686.70266
• Monoisotopic Mass: 686.21519729
• SMILES: c1ccc(c2c1C(=O)c1c(C2=O)c(c2c(c1O)C[C@](C[C@@H]2O)(C(=O)COC(c1ccc(cc1)OC)(c1ccccc1)c1ccccc1)O)O)OC
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)(c1ccccc1)OCC(=O)[C@@]1(O)C[C@H](O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
• InChI: InChI=1S/C41H34O10/c1-49-26-18-16-25(17-19-26)41(23-10-5-3-6-11-23,24-12-7-4-8-13-24)51-22-31(43)40(48)20-28-32(29(42)21-40)38(46)35-34(37(28)45)36(44)27-14-9-15-30(50-2)33(27)39(35)47/h3-19,29,42,45-46,48H,20-22H2,1-2H3/t29-,40-/m0/s1
• InChIKey: KOLCGGWMOLAHCT-YLZGDECLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S,10S)-6,8,10,11-tetrahydroxy-1-methoxy-8-{2-[(4-methoxyphenyl)diphenylmethoxy]acetyl}-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
• IUPAC Traditional name: (8S,10S)-6,8,10,11-tetrahydroxy-1-methoxy-8-{2-[(4-methoxyphenyl)diphenylmethoxy]acetyl}-9,10-dihydro-7H-tetracene-5,12-dione
• Synonyms: (8S-cis)-7,8,9,10-Tetrahydro-6,8,10,11-tetrahydroxy-1-methoxy-8-[[(4-methoxyphenyl)diphenylmethoxy]acetyl]-5,12-naphthacenedione; 14-((4-Methoxyphenyl)diphenylmethoxy) Daunomycinone

Database IDs

• CAS Number: 59326-04-4
• PubChem SID: 164229023
• PubChem CID: 71750139

CALCULATED PROPERTIES

• Acid pKa: 9.5289755
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): 7.0767126
• LogD (pH = 7.4): 7.073562
• Log P: 7.076753
• Molar Refractivity: 189.8419 cm^3
• Polarizability: 72.48412 Å^3
• Polar Surface Area: 159.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Red Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M266060

Daunomycinone (D193850) derivative. Used in the preparation of anti-tumor agents.