2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-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: 208591
• Molecular Formular: C29H39N3O4
• Molecular Mass: 493.63766
• Monoisotopic Mass: 493.29405674
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=NOCC(=O)NCc4ccncc4)CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: O=C(CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C)NCc1ccncc1
• InChI: InChI=1S/C29H39N3O4/c1-19(33)29(35)13-8-25-23-5-4-21-16-22(6-11-27(21,2)24(23)7-12-28(25,29)3)32-36-18-26(34)31-17-20-9-14-30-15-10-20/h9-10,14-16,23-25,35H,4-8,11-13,17-18H2,1-3H3,(H,31,34)/t23-,24+,25+,27+,28+,29+/m1/s1
• InChIKey: KCHDMFBZVUPXBR-YHXSMJMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-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-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-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: 164264501
• PubChem CID: 71753205

CALCULATED PROPERTIES

• Acid pKa: 12.677331
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.0756335
• LogD (pH = 7.4): 3.188453
• Log P: 3.1901371
• Molar Refractivity: 137.6685 cm^3
• Polarizability: 53.793896 Å^3
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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