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-(pyridin-4-ylmethyl)acetamide

• ChemBase ID: 189637
• Molecular Formular: C29H37N3O3
• Molecular Mass: 475.62238
• Monoisotopic Mass: 475.28349206
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCc3ccncc3)/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)NCc3ccncc3)/CC[C@]12C
• InChI: InChI=1S/C29H37N3O3/c1-4-29(34)14-9-25-23-6-5-21-17-22(7-12-27(21,2)24(23)8-13-28(25,29)3)32-35-19-26(33)31-18-20-10-15-30-16-11-20/h1,10-11,15-17,23-25,34H,5-9,12-14,18-19H2,2-3H3,(H,31,33)/t23?,24?,25?,27-,28-,29+/m0/s1
• InChIKey: BEHVDOBUKFSOBR-RIHWLYKESA-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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)acetamide

Database IDs

• PubChem SID: 164245547
• PubChem CID: 71753131

CALCULATED PROPERTIES

• Acid pKa: 13.977617
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.192053
• LogD (pH = 7.4): 3.304555
• Log P: 3.306233
• Molar Refractivity: 135.4628 cm^3
• Polarizability: 52.617767 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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