2-({[(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-[2-(4-hydroxyphenyl)ethyl]acetamide

• ChemBase ID: 209449
• Molecular Formular: C30H42N2O4
• Molecular Mass: 494.66548
• Monoisotopic Mass: 494.31445783
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCCc3ccc(cc3)O)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(O)C)C)C
• Canonical SMILES: O=C(CO/N=C/1\CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C)NCCc1ccc(cc1)O
• InChI: InChI=1S/C30H42N2O4/c1-28-14-10-22(32-36-19-27(34)31-17-13-20-4-7-23(33)8-5-20)18-21(28)6-9-24-25(28)11-15-29(2)26(24)12-16-30(29,3)35/h4-5,7-8,18,24-26,33,35H,6,9-17,19H2,1-3H3,(H,31,34)/t24-,25+,26+,28+,29+,30+/m1/s1
• InChIKey: QABLZIUPUILGKC-VGFYBFODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)-N-[2-(4-hydroxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-({[(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)-N-[2-(4-hydroxyphenyl)ethyl]acetamide

Database IDs

• PubChem SID: 164265359
• PubChem CID: 16402783

CALCULATED PROPERTIES

• Acid pKa: 9.504587
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.6313057
• LogD (pH = 7.4): 4.634265
• Log P: 4.6377263
• Molar Refractivity: 141.524 cm^3
• Polarizability: 55.22002 Å^3
• Polar Surface Area: 91.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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