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

• ChemBase ID: 188031
• Molecular Formular: C36H46N4O6
• Molecular Mass: 630.77364
• Monoisotopic Mass: 630.34173521
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC(=NOCC(=O)NCC(=O)NC(C(=O)O)Cc5c[nH]c6c5cccc6)CC4)CC3)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: O=C(NCC(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2C(=O)C)C)C
• InChI: InChI=1S/C36H46N4O6/c1-21(41)27-10-11-28-26-9-8-23-17-24(12-14-35(23,2)29(26)13-15-36(27,28)3)40-46-20-33(43)38-19-32(42)39-31(34(44)45)16-22-18-37-30-7-5-4-6-25(22)30/h4-7,17-18,26-29,31,37H,8-16,19-20H2,1-3H3,(H,38,43)(H,39,42)(H,44,45)/t26?,27?,28?,29?,31?,35-,36+/m0/s1
• InChIKey: KGCTXKCLVFUXGT-YJWZAPTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-({[(2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]acetamido}-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-{2-[2-({[(2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]acetamido}-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164243941
• PubChem CID: 71753119

CALCULATED PROPERTIES

• Acid pKa: 3.9521067
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 2.3793747
• LogD (pH = 7.4): 0.8457537
• Log P: 3.5627801
• Molar Refractivity: 172.9003 cm^3
• Polarizability: 68.36342 Å^3
• Polar Surface Area: 149.95 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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