2-({[(2R,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-[(3R)-2-oxoazepan-3-yl]acetamide

• ChemBase ID: 186848
• Molecular Formular: C29H41N3O4
• Molecular Mass: 495.65354
• Monoisotopic Mass: 495.30970681
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)N[C@H]3C(=O)NCCCC3)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: C#C[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=C/C(=N/OCC(=O)N[C@@H]3CCCCNC3=O)/CC[C@]12C
• InChI: InChI=1S/C29H41N3O4/c1-4-29(35)15-12-23-21-9-8-19-17-20(10-13-27(19,2)22(21)11-14-28(23,29)3)32-36-18-25(33)31-24-7-5-6-16-30-26(24)34/h1,17,21-24,35H,5-16,18H2,2-3H3,(H,30,34)(H,31,33)/t21?,22?,23?,24-,27+,28+,29-/m1/s1
• InChIKey: SIRRXTGEADRPMY-QPZYXVEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(2R,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)-N-[(3R)-2-oxoazepan-3-yl]acetamide
• IUPAC Traditional name: 2-({[(2R,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)-N-[(3R)-2-oxoazepan-3-yl]acetamide

Database IDs

• PubChem SID: 164242758
• PubChem CID: 71753106

CALCULATED PROPERTIES

• Acid pKa: 12.332273
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.750019
• LogD (pH = 7.4): 2.756385
• Log P: 2.7564714
• Molar Refractivity: 137.6979 cm^3
• Polarizability: 53.627514 Å^3
• Polar Surface Area: 100.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Z/E & Rotamers
• Classification: Derivatives & analogs of Natural Compounds