(1S,3S)-3-acetyl-1,12-bis[(ethoxycarbonyl)oxy]-3-hydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-5-yl ethyl carbonate

• ChemBase ID: 178993
• Molecular Formular: C30H30O14
• Molecular Mass: 614.5508
• Monoisotopic Mass: 614.16355564
• SMILES: c1ccc(c2c1C(=O)c1c(C2=O)c(c2c(c1OC(=O)OCC)C[C@](C[C@@H]2OC(=O)OCC)(C(=O)C)O)OC(=O)OCC)OC
• Canonical SMILES: CCOC(=O)O[C@H]1C[C@@](O)(Cc2c1c(OC(=O)OCC)c1c(c2OC(=O)OCC)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)C
• InChI: InChI=1S/C30H30O14/c1-6-39-27(34)42-18-13-30(37,14(4)31)12-16-20(18)26(44-29(36)41-8-3)22-21(25(16)43-28(35)40-7-2)23(32)15-10-9-11-17(38-5)19(15)24(22)33/h9-11,18,37H,6-8,12-13H2,1-5H3/t18-,30-/m0/s1
• InChIKey: YJTXQIIZHCNWLB-PBYQXAPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3S)-3-acetyl-1,12-bis[(ethoxycarbonyl)oxy]-3-hydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-5-yl ethyl carbonate
• IUPAC Traditional name: (1S,3S)-3-acetyl-1,12-bis[(ethoxycarbonyl)oxy]-3-hydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-5-yl ethyl carbonate
• Synonyms: (1S-cis)-3-Acetyl-1,2,3,4,6,11-hexahydro-3-hydroxy-10-methoxy-6,11-dioxo-1,5,12-naphthacenetriyl Carbonic Acid Triethyl Ester; 6,10,11-Triethylcarbonate Daunomycinone

Database IDs

• CAS Number: 67665-61-6
• PubChem SID: 164234903
• PubChem CID: 71752725

CALCULATED PROPERTIES

• Acid pKa: 12.740199
• H Acceptors: 11
• H Donor: 1
• LogD (pH = 5.5): 4.142666
• LogD (pH = 7.4): 4.142664
• Log P: 4.142666
• Molar Refractivity: 148.4462 cm^3
• Polarizability: 58.01969 Å^3
• Polar Surface Area: 187.26 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Yellow Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - T776380

Daunomycinone (D193850) derivative.