(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl 3-[(pyridin-4-ylmethyl)carbamoyl]propanoate

• ChemBase ID: 208132
• Molecular Formular: C25H34N2O7
• Molecular Mass: 474.54666
• Monoisotopic Mass: 474.23660144
• SMILES: C123[C@@H]4O[C@H]([C@@H]([C@@H]1CC[C@H]([C@@H]3CC[C@@](O4)(OO2)C)C)C)OC(=O)CCC(=O)NCc1ccncc1
• Canonical SMILES: O=C(NCc1ccncc1)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4C2([C@H]([C@H]1C)CC[C@H]4C)OO3
• InChI: InChI=1S/C25H34N2O7/c1-15-4-5-19-16(2)22(31-23-25(19)18(15)8-11-24(3,32-23)33-34-25)30-21(29)7-6-20(28)27-14-17-9-12-26-13-10-17/h9-10,12-13,15-16,18-19,22-23H,4-8,11,14H2,1-3H3,(H,27,28)/t15-,16-,18+,19+,22-,23-,24+,25?/m1/s1
• InChIKey: IQAVHFGHPQBDFZ-IEGLHDANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,^1^3.0^8,^1^3]hexadecan-10-yl 3-[(pyridin-4-ylmethyl)carbamoyl]propanoate
• IUPAC Traditional name: (1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,^1^3.0^8,^1^3]hexadecan-10-yl 3-[(pyridin-4-ylmethyl)carbamoyl]propanoate

Database IDs

• PubChem SID: 164264042
• PubChem CID: 44713106

CALCULATED PROPERTIES

• Acid pKa: 14.878275
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.9181006
• LogD (pH = 7.4): 3.0261667
• Log P: 3.027788
• Molar Refractivity: 119.1287 cm^3
• Polarizability: 48.177162 Å^3
• Polar Surface Area: 105.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds