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

• ChemBase ID: 188744
• Molecular Formular: C31H41N3O3
• Molecular Mass: 503.67554
• Monoisotopic Mass: 503.31479219
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NCCc3[nH]c4c(c3)cccc4)CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: O=C(NCCc1cc2c([nH]1)cccc2)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2O)C)C
• InChI: InChI=1S/C31H41N3O3/c1-30-14-11-23(18-21(30)7-8-24-25-9-10-28(35)31(25,2)15-12-26(24)30)34-37-19-29(36)32-16-13-22-17-20-5-3-4-6-27(20)33-22/h3-6,17-18,24-26,28,33,35H,7-16,19H2,1-2H3,(H,32,36)/t24?,25?,26?,28?,30-,31-/m0/s1
• InChIKey: LOMKDBOLEIVYSN-RIYXOAHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(2R,15S)-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-(1H-indol-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-({[(2R,15S)-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-(1H-indol-2-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164244654
• PubChem CID: 71753122

CALCULATED PROPERTIES

• Acid pKa: 15.247079
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.4419804
• LogD (pH = 7.4): 4.4506645
• Log P: 4.4507766
• Molar Refractivity: 145.9793 cm^3
• Polarizability: 57.98801 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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