(7S,9S)-9-amino-6,7,11-trihydroxy-9-[1-hydroxy(2-13C)ethyl]-5,7,8,9,10,12-hexahydro(4a,12a-13C2)tetracene-5,12-dione

• ChemBase ID: 160491
• Molecular Formular: C20H19NO6
• Molecular Mass: 372.34592451
• Monoisotopic Mass: 372.13130185
• SMILES: c1ccc[13c]2[13c]1C(=O)c1c(C2=O)c(c2c(c1O)C[C@](C[C@@H]2O)(C(O)[13CH3])N)O
• Canonical SMILES: O[C@H]1C[C@@](N)(Cc2c1c(O)c1c(c2O)C(=O)[13c]2[13c](C1=O)cccc2)C(O)[13CH3]
• InChI: InChI=1S/C20H19NO6/c1-8(22)20(21)6-11-13(12(23)7-20)19(27)15-14(18(11)26)16(24)9-4-2-3-5-10(9)17(15)25/h2-5,8,12,22-23,26-27H,6-7,21H2,1H3/t8?,12-,20-/m0/s1/i1+1,9+1,10+1
• InChIKey: ZGPCATNYRXCKDP-BLOFLGQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S,9S)-9-amino-6,7,11-trihydroxy-9-[1-hydroxy(2-^1^3C)ethyl]-5,7,8,9,10,12-hexahydro(4a,12a-^1^3C₂)tetracene-5,12-dione
• IUPAC Traditional name: (7S,9S)-9-amino-6,7,11-trihydroxy-9-[1-hydroxy(2-^1^3C)ethyl]-8,10-dihydro(4a,12a-^1^3C₂)-7H-tetracene-5,12-dione
• Synonyms: 9-Amino-7,8,9,10-tetrahydro-6,7,11-trihydroxy-9-(1-hydroxyethyl)-5,12-naphthacenedione-13C3

Database IDs

• PubChem SID: 162254626
• PubChem CID: 71313355

CALCULATED PROPERTIES

• Acid pKa: 9.932449
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -0.8066354
• LogD (pH = 7.4): 0.77336264
• Log P: 1.7438676
• Molar Refractivity: 97.9946 cm^3
• Polarizability: 37.556114 Å^3
• Polar Surface Area: 141.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Hot Benzene
• Apperance: Red Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A630077

Amburicin (A635202) derivative.