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

• ChemBase ID: 214775
• Molecular Formular: C32H47NO6
• Molecular Mass: 541.71868
• Monoisotopic Mass: 541.34033823
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCC3CCCCC3)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C)NCC1CCCCC1
• InChI: InChI=1S/C32H47NO6/c1-30-15-12-23(34)18-22(30)8-9-24-25(30)13-16-31(2)26(24)14-17-32(31,38)27(35)20-39-29(37)11-10-28(36)33-19-21-6-4-3-5-7-21/h18,21,24-26,38H,3-17,19-20H2,1-2H3,(H,33,36)/t24?,25?,26?,30-,31-,32-/m0/s1
• InChIKey: QEEYDUHHZBDGIS-OJWHELSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,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-[(cyclohexylmethyl)carbamoyl]propanoate
• IUPAC Traditional name: 2-[(2R,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-(cyclohexylmethylcarbamoyl)propanoate

Database IDs

• PubChem SID: 164270685
• PubChem CID: 16405453

CALCULATED PROPERTIES

• Acid pKa: 12.616193
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.3809357
• LogD (pH = 7.4): 4.3809333
• Log P: 4.380936
• Molar Refractivity: 148.3162 cm^3
• Polarizability: 58.538406 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds