2-{2-[2-({[(2R,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}butanedioic acid

• ChemBase ID: 193569
• Molecular Formular: C32H45N3O8
• Molecular Mass: 599.715
• Monoisotopic Mass: 599.32066542
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)C)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: C#C[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=C/C(=N/OCC(=O)NC(C(=O)NC(C(=O)O)CC(=O)O)C(C)C)/CC[C@]12C
• InChI: InChI=1S/C32H45N3O8/c1-6-32(42)14-11-23-21-8-7-19-15-20(9-12-30(19,4)22(21)10-13-31(23,32)5)35-43-17-25(36)34-27(18(2)3)28(39)33-24(29(40)41)16-26(37)38/h1,15,18,21-24,27,42H,7-14,16-17H2,2-5H3,(H,33,39)(H,34,36)(H,37,38)(H,40,41)/t21?,22?,23?,24?,27?,30-,31-,32+/m0/s1
• InChIKey: WYUHHNBNAWYJMG-XSYRTEKKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-({[(2R,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}butanedioic acid
• IUPAC Traditional name: 2-{2-[2-({[(2R,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}butanedioic acid

Database IDs

• PubChem SID: 164249479
• PubChem CID: 16398139

CALCULATED PROPERTIES

• Acid pKa: 3.1606052
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): 0.1664367
• LogD (pH = 7.4): -2.8336363
• Log P: 1.760516
• Molar Refractivity: 155.914 cm^3
• Polarizability: 61.008774 Å^3
• Polar Surface Area: 174.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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