2-{2-[2-({[(2R,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]acetamido}-3-methylbutanoic acid

• ChemBase ID: 189675
• Molecular Formular: C30H43N3O6
• Molecular Mass: 541.67892
• Monoisotopic Mass: 541.31518611
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCC(=O)NC(C(=O)O)C(C)C)/CC2)CCC2C1CC[C@]1(C2CCC1(C#C)O)C)C
• Canonical SMILES: CC(C(C(=O)O)NC(=O)CNC(=O)CO/N=C/1\CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2(O)C#C)C)C)C
• InChI: InChI=1S/C30H43N3O6/c1-6-30(38)14-11-23-21-8-7-19-15-20(9-12-28(19,4)22(21)10-13-29(23,30)5)33-39-17-25(35)31-16-24(34)32-26(18(2)3)27(36)37/h1,15,18,21-23,26,38H,7-14,16-17H2,2-5H3,(H,31,35)(H,32,34)(H,36,37)/t21?,22?,23?,26?,28-,29-,30?/m0/s1
• InChIKey: SHERYDHOTYZNHC-GQISZHBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-({[(2R,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)acetamido]acetamido}-3-methylbutanoic acid
• IUPAC Traditional name: 2-{2-[2-({[(2R,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)acetamido]acetamido}-3-methylbutanoic acid

Database IDs

• PubChem SID: 164245585
• PubChem CID: 16397347

CALCULATED PROPERTIES

• Acid pKa: 3.7921317
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.7431142
• LogD (pH = 7.4): -0.7099575
• Log P: 2.0124035
• Molar Refractivity: 145.3847 cm^3
• Polarizability: 56.74965 Å^3
• Polar Surface Area: 137.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers or Z/E-isomers
• Classification: Derivatives & analogs of Natural Compounds