22-[(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy]-12-butyl-1,3,26-trihydroxy-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid

• ChemBase ID: 128125
• Molecular Formular: C36H53NO13
• Molecular Mass: 707.80492
• Monoisotopic Mass: 707.35169076
• SMILES: CCCCC1C/C=C/C=C\C=C\C=C\C(CC2C(C(CC(O2)(CC(CC2C(O2)/C=C/C(=O)O1)O)O)O)C(=O)O)OC1C(C(C(C(O1)C)O)N)O
• Canonical SMILES: CCCCC1C/C=C/C=C\C=C\C=C\C(CC2OC(CC(CC3C(/C=C/C(=O)O1)O3)O)(O)CC(C2C(=O)O)O)OC1OC(C)C(C(C1O)N)O
• InChI: InChI=1S/C36H53NO13/c1-3-4-12-23-13-10-8-6-5-7-9-11-14-24(48-35-33(42)31(37)32(41)21(2)46-35)18-28-30(34(43)44)25(39)20-36(45,50-28)19-22(38)17-27-26(49-27)15-16-29(40)47-23/h5-11,14-16,21-28,30-33,35,38-39,41-42,45H,3-4,12-13,17-20,37H2,1-2H3,(H,43,44)
• InChIKey: MUAOHYJGHYFDSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 22-[(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy]-12-butyl-1,3,26-trihydroxy-10-oxo-6,11,28-trioxatricyclo[22.3.1.0^5,^7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid
• IUPAC Traditional name: lucimycin
• Synonyms: Lucimycin

Database IDs

• CAS Number: 13058-67-8
• PubChem SID: 162222439
• PubChem CID: 57459421; 6433568
• Wikipedia Title: Lucimycin

CALCULATED PROPERTIES

• Acid pKa: 3.5797393
• H Acceptors: 13
• H Donor: 7
• LogD (pH = 5.5): -0.28597295
• LogD (pH = 7.4): -0.28950027
• Log P: -0.28325337
• Molar Refractivity: 183.6086 cm^3
• Polarizability: 71.733345 Å^3
• Polar Surface Area: 230.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false