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

• ChemBase ID: 193693
• Molecular Formular: C31H45N3O6
• Molecular Mass: 555.7055
• Monoisotopic Mass: 555.33083618
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)NC(C(=O)O)C)C(C)C)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: CC(C(C(=O)NC(C(=O)O)C)NC(=O)CO/N=C/1\CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(O)C#C)C)C)C
• InChI: InChI=1S/C31H45N3O6/c1-7-31(39)15-12-24-22-9-8-20-16-21(10-13-29(20,5)23(22)11-14-30(24,31)6)34-40-17-25(35)33-26(18(2)3)27(36)32-19(4)28(37)38/h1,16,18-19,22-24,26,39H,8-15,17H2,2-6H3,(H,32,36)(H,33,35)(H,37,38)/b34-21+/t19?,22?,23?,24?,26?,29-,30-,31+/m0/s1
• InChIKey: OXVOAORBHZGQNY-XLYSDUDQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-({[(2R,5E,14S,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]-3-methylbutanamido}propanoic acid
• IUPAC Traditional name: 2-{2-[2-({[(2R,5E,14S,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]-3-methylbutanamido}propanoic acid

Database IDs

• PubChem SID: 164249603
• PubChem CID: 16398164

CALCULATED PROPERTIES

• Acid pKa: 3.9247973
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.3968676
• LogD (pH = 7.4): -0.10707743
• Log P: 2.5925593
• Molar Refractivity: 149.8786 cm^3
• Polarizability: 58.58445 Å^3
• Polar Surface Area: 137.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: 2 Diastereomers & E/Z Isomers
• Classification: Derivatives & analogs of Natural Compounds