(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl 3-[(furan-2-ylmethyl)carbamoyl]propanoate

• ChemBase ID: 189059
• Molecular Formular: C28H37NO5
• Molecular Mass: 467.59708
• Monoisotopic Mass: 467.26717329
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@]1(C2CCC1OC(=O)CCC(=O)NCc1occc1)C)C
• Canonical SMILES: O=C(NCc1ccco1)CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C28H37NO5/c1-27-13-11-19(30)16-18(27)5-6-21-22-7-8-24(28(22,2)14-12-23(21)27)34-26(32)10-9-25(31)29-17-20-4-3-15-33-20/h3-4,15-16,21-24H,5-14,17H2,1-2H3,(H,29,31)/t21?,22?,23?,24?,27-,28-/m0/s1
• InChIKey: IBTWFPWBAGAKIM-UJOLWACXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244969
• PubChem CID: 16397241

CALCULATED PROPERTIES

• Acid pKa: 13.759926
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8328645
• LogD (pH = 7.4): 3.8328645
• Log P: 3.8328648
• Molar Refractivity: 128.197 cm^3
• Polarizability: 50.29216 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds