3-carbamoyl-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: 193767
• Molecular Formular: C32H46N4O7
• Molecular Mass: 598.73024
• Monoisotopic Mass: 598.33664983
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)NC(CC(=O)N)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)N)C(C)C)/CC[C@]12C
• InChI: InChI=1S/C32H46N4O7/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)36-43-17-26(38)35-27(18(2)3)28(39)34-24(29(40)41)16-25(33)37/h1,15,18,21-24,27,42H,7-14,16-17H2,2-5H3,(H2,33,37)(H,34,39)(H,35,38)(H,40,41)/b36-20+/t21?,22?,23?,24?,27?,30-,31-,32+/m0/s1
• InChIKey: ABINSSSHOUBAOH-DJQNHXJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamoyl-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: 3-carbamoyl-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: 164249677
• PubChem CID: 16398179

CALCULATED PROPERTIES

• Acid pKa: 3.8458867
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -0.16341157
• LogD (pH = 7.4): -1.5990545
• Log P: 1.0722666
• Molar Refractivity: 157.7362 cm^3
• Polarizability: 61.679195 Å^3
• Polar Surface Area: 180.41 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diasteromers
• Classification: Rare Derivatives of Natural Compounds