(8S,10S)-8-acetyl-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione hydrochloride

• ChemBase ID: 866352
• Molecular Formular: C27H30ClNO10
• Molecular Mass: 563.9808
• Monoisotopic Mass: 563.15582385
• SMILES: COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H](N)[C@@H]([C@@H](O1)C)O)C[C@](C2)(O)C(=O)C.Cl
• Canonical SMILES: COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H](N)[C@@H]([C@@H](O1)C)O)C[C@](C2)(O)C(=O)C.Cl
• InChI: InChI=1S/C27H29NO10.ClH/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33;/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3;1H/t10-,14-,16-,17-,22+,27-;/m0./s1
• InChIKey: GUGHGUXZJWAIAS-QQYBVWGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S,10S)-8-acetyl-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione hydrochloride
• IUPAC Traditional name: daunorubicin hydrochloride
• Synonyms: Daunorubicin HCl; 盐酸佐柔比星

Database IDs

• CAS Number: 23541-50-6

CALCULATED PROPERTIES

• Acid pKa: 7.996109
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): -0.49411148
• LogD (pH = 7.4): 0.9138854
• Log P: 1.3442496
• Molar Refractivity: 132.8915 cm^3
• Polarizability: 52.022972 Å^3
• Polar Surface Area: 185.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false