2-[2-({[(2R,14R,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(6-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase ID: 212849
• Molecular Formular: C34H41N3O6
• Molecular Mass: 587.70584
• Monoisotopic Mass: 587.29953605
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)O)Cc3c4c([nH]c3)cc(cc4)O)/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)O)Cc3c[nH]c4c3ccc(c4)O)/CC[C@]12C
• InChI: InChI=1S/C34H41N3O6/c1-4-34(42)14-11-27-25-7-5-21-16-22(9-12-32(21,2)26(25)10-13-33(27,34)3)37-43-19-30(39)36-29(31(40)41)15-20-18-35-28-17-23(38)6-8-24(20)28/h1,6,8,16-18,25-27,29,35,38,42H,5,7,9-15,19H2,2-3H3,(H,36,39)(H,40,41)/t25?,26?,27?,29?,32-,33-,34-/m0/s1
• InChIKey: CLJHTAZTBIYJPD-GPYYPFAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[(2R,14R,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-(6-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-[2-({[(2R,14R,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-(6-hydroxy-1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164268759
• PubChem CID: 16404701

CALCULATED PROPERTIES

• Acid pKa: 3.8584497
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 2.4293084
• LogD (pH = 7.4): 0.9628727
• Log P: 3.6575372
• Molar Refractivity: 161.272 cm^3
• Polarizability: 63.522835 Å^3
• Polar Surface Area: 144.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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