(1S,3S)-1,12-bis[(ethoxycarbonyl)oxy]-3-formyl-3-hydroxy-10-(13C,2H3)methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-5-yl ethyl carbonate

• ChemBase ID: 178994
• Molecular Formular: C29H28O14
• Molecular Mass: 601.51687484
• Monoisotopic Mass: 601.15126041
• SMILES: c1ccc(c2c1C(=O)c1c(C2=O)c(c2c(c1OC(=O)OCC)C[C@](C[C@@H]2OC(=O)OCC)(C=O)O)OC(=O)OCC)O[13CH3]
• Canonical SMILES: CCOC(=O)O[C@H]1C[C@](O)(C=O)Cc2c1c(OC(=O)OCC)c1c(c2OC(=O)OCC)C(=O)c2c(C1=O)c(O[13CH3])ccc2
• InChI: InChI=1S/C29H28O14/c1-5-38-26(33)41-17-12-29(36,13-30)11-15-19(17)25(43-28(35)40-7-3)21-20(24(15)42-27(34)39-6-2)22(31)14-9-8-10-16(37-4)18(14)23(21)32/h8-10,13,17,36H,5-7,11-12H2,1-4H3/t17-,29-/m0/s1/i4+1
• InChIKey: IKKFWSOYBVJFKB-QLPBRBOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3S)-1,12-bis[(ethoxycarbonyl)oxy]-3-formyl-3-hydroxy-10-(^1^3C,^2H₃)methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-5-yl ethyl carbonate
• IUPAC Traditional name: (1S,3S)-1,12-bis[(ethoxycarbonyl)oxy]-3-formyl-3-hydroxy-10-(^1^3C,^2H₃)methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-5-yl ethyl carbonate
• Synonyms: (1S-cis)-3-Formaldehyde-1,2,3,4,6,11-hexahydro-3-hydroxy-10-methoxy-6,11-dioxo-1,5,12-naphthacenetriyl-13CD3 Carbonic Acid Triethyl Ester; 6,10,11-Triethylcarbonate Daunomycinone-13CD3 8-Formaldehyde

Database IDs

• PubChem SID: 164234904
• PubChem CID: 71752726

CALCULATED PROPERTIES

• Acid pKa: 12.8668785
• H Acceptors: 11
• H Donor: 1
• LogD (pH = 5.5): 3.6544242
• LogD (pH = 7.4): 3.6544228
• Log P: 3.6544242
• Molar Refractivity: 143.9697 cm^3
• Polarizability: 56.19932 Å^3
• Polar Surface Area: 187.26 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - T776392

Labelled Daunomycinone (D193850) derivative.