3-methyl-5-(propan-2-yl)-8-[(1E)-[(pyridin-2-ylmethyl)imino]methyl]-2-[1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)-8-[(1Z)-[(pyridin-2-ylmethyl)imino]methyl]naphthalen-2-yl]naphthalene-1,6,7-triol

• ChemBase ID: 186094
• Molecular Formular: C42H42N4O6
• Molecular Mass: 698.80608
• Monoisotopic Mass: 698.31043508
• SMILES: c1(c2c(c3c(c(c(c(c3cc2C)C(C)C)O)O)/C=N/Cc2ncccc2)O)c(c2c(c(c(c(c2cc1C)C(C)C)O)O)/C=N\Cc1ncccc1)O
• Canonical SMILES: Cc1cc2c(C(C)C)c(O)c(c(c2c(c1c1c(C)cc2c(c1O)c(/C=N\Cc1ccccn1)c(c(c2C(C)C)O)O)O)/C=N/Cc1ccccn1)O
• InChI: InChI=1S/C42H42N4O6/c1-21(2)31-27-15-23(5)33(39(49)35(27)29(37(47)41(31)51)19-43-17-25-11-7-9-13-45-25)34-24(6)16-28-32(22(3)4)42(52)38(48)30(36(28)40(34)50)20-44-18-26-12-8-10-14-46-26/h7-16,19-22,47-52H,17-18H2,1-6H3/b43-19-,44-20+
• InChIKey: KGSVGLDVQHUITR-HGGMXOBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(propan-2-yl)-8-[(1E)-[(pyridin-2-ylmethyl)imino]methyl]-2-[1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)-8-[(1Z)-[(pyridin-2-ylmethyl)imino]methyl]naphthalen-2-yl]naphthalene-1,6,7-triol
• IUPAC Traditional name: 5-isopropyl-3-methyl-8-[(1E)-[(pyridin-2-ylmethyl)imino]methyl]-2-{1,6,7-trihydroxy-5-isopropyl-3-methyl-8-[(1Z)-[(pyridin-2-ylmethyl)imino]methyl]naphthalen-2-yl}naphthalene-1,6,7-triol

Database IDs

• PubChem SID: 164242004
• PubChem CID: 10699890

CALCULATED PROPERTIES

• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): 8.271092
• LogD (pH = 7.4): 8.316999
• Log P: 8.369119
• Molar Refractivity: 205.3866 cm^3
• Polarizability: 80.57058 Å^3
• Polar Surface Area: 171.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 8.32069

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds