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

• ChemBase ID: 189809
• Molecular Formular: C31H42N2O5
• Molecular Mass: 522.67558
• Monoisotopic Mass: 522.30937245
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@]1(C2CCC1OC(=O)CCC(=O)NCC(c1cnc(cc1)C)O)C)C
• Canonical SMILES: O=C(CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C)NCC(c1ccc(nc1)C)O
• InChI: InChI=1S/C31H42N2O5/c1-19-4-5-20(17-32-19)26(35)18-33-28(36)10-11-29(37)38-27-9-8-24-23-7-6-21-16-22(34)12-14-30(21,2)25(23)13-15-31(24,27)3/h4-5,16-17,23-27,35H,6-15,18H2,1-3H3,(H,33,36)/t23?,24?,25?,26?,27?,30-,31-/m0/s1
• InChIKey: ZVCSWJZDRZUPCV-HXFDRNRKSA-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-{[2-hydroxy-2-(6-methylpyridin-3-yl)ethyl]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-{[2-hydroxy-2-(6-methylpyridin-3-yl)ethyl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164245719
• PubChem CID: 16397358

CALCULATED PROPERTIES

• Acid pKa: 13.883224
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8218439
• LogD (pH = 7.4): 3.0519888
• Log P: 3.055981
• Molar Refractivity: 144.2032 cm^3
• Polarizability: 56.747932 Å^3
• Polar Surface Area: 105.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds