2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-[(pyridin-2-ylmethyl)carbamoyl]propanoate

• ChemBase ID: 208389
• Molecular Formular: C31H40N2O6
• Molecular Mass: 536.6591
• Monoisotopic Mass: 536.28863701
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCc3ncccc3)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(NCc1ccccn1)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C31H40N2O6/c1-29-13-10-22(34)17-20(29)6-7-23-24(29)11-14-30(2)25(23)12-15-31(30,38)26(35)19-39-28(37)9-8-27(36)33-18-21-5-3-4-16-32-21/h3-5,16-17,23-25,38H,6-15,18-19H2,1-2H3,(H,33,36)/t23-,24+,25+,29+,30+,31+/m1/s1
• InChIKey: FIAPYSZTDXLPJR-ZNRCXUDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-[(pyridin-2-ylmethyl)carbamoyl]propanoate
• IUPAC Traditional name: 2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-[(pyridin-2-ylmethyl)carbamoyl]propanoate

Database IDs

• PubChem SID: 164264299
• PubChem CID: 16402219

CALCULATED PROPERTIES

• Acid pKa: 12.6137495
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.836943
• LogD (pH = 7.4): 2.8546913
• Log P: 2.8549254
• Molar Refractivity: 144.5047 cm^3
• Polarizability: 56.919277 Å^3
• Polar Surface Area: 122.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds