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

• ChemBase ID: 220878
• Molecular Formular: C25H37N3O6
• Molecular Mass: 475.57778
• Monoisotopic Mass: 475.26823592
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NC(CC(=O)N)C(=O)O)CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: C[C@@]12CCC(=NOCC(=O)NC(C(=O)O)CC(=O)N)C=C2CCC2C1CC[C@]1(C2CCC1O)C
• InChI: InChI=1S/C25H37N3O6/c1-24-9-7-15(28-34-13-22(31)27-19(23(32)33)12-21(26)30)11-14(24)3-4-16-17-5-6-20(29)25(17,2)10-8-18(16)24/h11,16-20,29H,3-10,12-13H2,1-2H3,(H2,26,30)(H,27,31)(H,32,33)/t16?,17?,18?,19?,20?,24-,25-/m0/s1
• InChIKey: PZKVVXINSMMEGU-AJKYKDNUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276788
• PubChem CID: 71753322

CALCULATED PROPERTIES

• Acid pKa: 3.1771562
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.7883515
• LogD (pH = 7.4): -2.1409593
• Log P: 0.45313874
• Molar Refractivity: 123.9734 cm^3
• Polarizability: 48.67155 Å^3
• Polar Surface Area: 151.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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