(1S,4R)-4,7,7-trimethyl-3-oxo-N-(1-{[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-yl]formamido}propan-2-yl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide

• ChemBase ID: 212556
• Molecular Formular: C23H34N2O6
• Molecular Mass: 434.52586
• Monoisotopic Mass: 434.24168682
• SMILES: [C@]12(OC(=O)[C@@](C1(C)C)(CC2)C)C(=O)NC(CNC(=O)C12OC(=O)[C@](C1(C)C)(CC2)C)C
• Canonical SMILES: CC(NC(=O)[C@@]12CC[C@](C2(C)C)(C(=O)O1)C)CNC(=O)C12CC[C@@](C2(C)C)(C(=O)O1)C
• InChI: InChI=1S/C23H34N2O6/c1-13(25-15(27)23-11-9-21(7,17(29)31-23)19(23,4)5)12-24-14(26)22-10-8-20(6,16(28)30-22)18(22,2)3/h13H,8-12H2,1-7H3,(H,24,26)(H,25,27)/t13?,20-,21+,22?,23-/m1/s1
• InChIKey: QTKREROYBHNMOS-ZTRWPGIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R)-4,7,7-trimethyl-3-oxo-N-(1-{[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-yl]formamido}propan-2-yl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• IUPAC Traditional name: (1S,4R)-4,7,7-trimethyl-3-oxo-N-(1-{[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-yl]formamido}propan-2-yl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide

Database IDs

• PubChem SID: 164268466
• PubChem CID: 16404529

CALCULATED PROPERTIES

• Acid pKa: 14.107066
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5354347
• LogD (pH = 7.4): 2.5354347
• Log P: 2.5354347
• Molar Refractivity: 109.7222 cm^3
• Polarizability: 44.214294 Å^3
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds