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}-3-hydroxybutanoic acid

• ChemBase ID: 212529
• Molecular Formular: C32H47N3O7
• Molecular Mass: 585.73148
• Monoisotopic Mass: 585.34140086
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)NC(C(=O)O)C(O)C)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)C(O)C)C(C)C)/CC[C@]12C
• InChI: InChI=1S/C32H47N3O7/c1-7-32(41)15-12-24-22-9-8-20-16-21(10-13-30(20,5)23(22)11-14-31(24,32)6)35-42-17-25(37)33-26(18(2)3)28(38)34-27(19(4)36)29(39)40/h1,16,18-19,22-24,26-27,36,41H,8-15,17H2,2-6H3,(H,33,37)(H,34,38)(H,39,40)/b35-21+/t19?,22?,23?,24?,26?,27?,30-,31-,32+/m0/s1
• InChIKey: KADOLKXSZIQGGJ-VGRVWOSJSA-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}-3-hydroxybutanoic 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}-3-hydroxybutanoic acid

Database IDs

• PubChem SID: 164268439
• PubChem CID: 16404514

CALCULATED PROPERTIES

• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• Acid pKa: 3.827292
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 0.69425005
• LogD (pH = 7.4): -0.76660556
• Log P: 1.9416343
• Molar Refractivity: 155.8411 cm^3
• Polarizability: 61.068527 Å^3
• Polar Surface Area: 157.55 Å^2

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds