(1S,2R,10R,11S,14R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl 3-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}propanoate

• ChemBase ID: 191776
• Molecular Formular: C28H39N3O4
• Molecular Mass: 481.62696
• Monoisotopic Mass: 481.29405674
• SMILES: [C@@]12(C(=CC(=O)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@H]1OC(=O)CCC(=O)NCCc1nc[nH]c1)C)C
• Canonical SMILES: O=C(CCC(=O)O[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)NCCc1c[nH]cn1
• InChI: InChI=1S/C28H39N3O4/c1-27-12-9-20(32)15-18(27)3-4-21-22-5-6-24(28(22,2)13-10-23(21)27)35-26(34)8-7-25(33)30-14-11-19-16-29-17-31-19/h15-17,21-24H,3-14H2,1-2H3,(H,29,31)(H,30,33)/t21-,22-,23-,24+,27-,28-/m0/s1
• InChIKey: BITOEWRUVLILIH-FTIQDDARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl 3-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}propanoate
• IUPAC Traditional name: (1S,2R,10R,11S,14R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl 3-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164247686
• PubChem CID: 16397729

CALCULATED PROPERTIES

• Acid pKa: 13.100312
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1835325
• LogD (pH = 7.4): 2.9206057
• Log P: 2.9726326
• Molar Refractivity: 132.9381 cm^3
• Polarizability: 52.083435 Å^3
• Polar Surface Area: 101.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds