(2R,14R,15S)-14-{2-[(2-ethyl-3-hydroxy-6-methylpyridin-4-yl)amino]acetyl}-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 182795
• Molecular Formular: C29H40N2O4
• Molecular Mass: 480.6389
• Monoisotopic Mass: 480.29880777
• SMILES: [C@]12([C@@](C(=O)CNc3c(c(nc(c3)C)CC)O)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: CCc1nc(C)cc(c1O)NCC(=O)[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C29H40N2O4/c1-5-23-26(34)24(14-17(2)31-23)30-16-25(33)29(35)13-10-22-20-7-6-18-15-19(32)8-11-27(18,3)21(20)9-12-28(22,29)4/h14-15,20-22,34-35H,5-13,16H2,1-4H3,(H,30,31)/t20?,21?,22?,27-,28-,29-/m0/s1
• InChIKey: FOBHGICENKVURL-HJROXUHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,14R,15S)-14-{2-[(2-ethyl-3-hydroxy-6-methylpyridin-4-yl)amino]acetyl}-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: (2R,14R,15S)-14-{2-[(2-ethyl-3-hydroxy-6-methylpyridin-4-yl)amino]acetyl}-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one

Database IDs

• PubChem SID: 164238705
• PubChem CID: 16395536

CALCULATED PROPERTIES

• Acid pKa: 9.253178
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.3492236
• LogD (pH = 7.4): 3.6538808
• Log P: 3.850167
• Molar Refractivity: 137.4319 cm^3
• Polarizability: 52.819347 Å^3
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds