2-({[(2R,14R,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-[2-(1,2,5-trimethyl-4-phenylpiperidin-4-yl)ethyl]acetamide

• ChemBase ID: 190612
• Molecular Formular: C39H55N3O3
• Molecular Mass: 613.8723
• Monoisotopic Mass: 613.42434264
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCCC3(CC(N(CC3C)C)C)c3ccccc3)/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)NCCC3(CC(C)N(CC3C)C)c3ccccc3)/CC[C@]12C
• InChI: InChI=1S/C39H55N3O3/c1-7-39(44)20-17-34-32-14-13-30-23-31(15-18-36(30,4)33(32)16-19-37(34,39)5)41-45-26-35(43)40-22-21-38(29-11-9-8-10-12-29)24-28(3)42(6)25-27(38)2/h1,8-12,23,27-28,32-34,44H,13-22,24-26H2,2-6H3,(H,40,43)/t27?,28?,32?,33?,34?,36-,37-,38?,39-/m0/s1
• InChIKey: ACCZPKBWXZLDOB-PTMFCCHZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(2R,14R,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-[2-(1,2,5-trimethyl-4-phenylpiperidin-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-({[(2R,14R,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-[2-(1,2,5-trimethyl-4-phenylpiperidin-4-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164246522
• PubChem CID: 16397569

CALCULATED PROPERTIES

• Acid pKa: 15.45629
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4359632
• LogD (pH = 7.4): 3.5709057
• Log P: 5.868853
• Molar Refractivity: 181.4147 cm^3
• Polarizability: 70.90446 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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