2-(4-{[(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)-2-phenylacetic acid

• ChemBase ID: 201808
• Molecular Formular: C31H39NO6
• Molecular Mass: 521.64446
• Monoisotopic Mass: 521.27773797
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@]1(C2CCC1OC(=O)CCC(=O)NC(C(=O)O)c1ccccc1)C)C
• Canonical SMILES: O=C(NC(c1ccccc1)C(=O)O)CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C31H39NO6/c1-30-16-14-21(33)18-20(30)8-9-22-23-10-11-25(31(23,2)17-15-24(22)30)38-27(35)13-12-26(34)32-28(29(36)37)19-6-4-3-5-7-19/h3-7,18,22-25,28H,8-17H2,1-2H3,(H,32,34)(H,36,37)/t22?,23?,24?,25?,28?,30-,31-/m0/s1
• InChIKey: YSTHYYPRYHADNW-QCUSZSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)-2-phenylacetic acid
• IUPAC Traditional name: (4-{[(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)(phenyl)acetic acid

Database IDs

• PubChem SID: 164257718
• PubChem CID: 16399935

CALCULATED PROPERTIES

• Acid pKa: 3.4638927
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4361963
• LogD (pH = 7.4): 1.0766987
• Log P: 4.462558
• Molar Refractivity: 141.636 cm^3
• Polarizability: 55.782536 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds