1-[2-({[(2R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 186722
• Molecular Formular: C26H38N2O5
• Molecular Mass: 458.59032
• Monoisotopic Mass: 458.27807233
• SMILES: [C@@]12(C(=CC(=NOCC(=O)N3C(C(=O)O)CCC3)CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: OC(=O)C1CCCN1C(=O)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2O)C)C
• InChI: InChI=1S/C26H38N2O5/c1-25-11-9-17(27-33-15-23(30)28-13-3-4-21(28)24(31)32)14-16(25)5-6-18-19-7-8-22(29)26(19,2)12-10-20(18)25/h14,18-22,29H,3-13,15H2,1-2H3,(H,31,32)/t18?,19?,20?,21?,22?,25-,26-/m0/s1
• InChIKey: QEYAEUZKMOAMQZ-PGFDTMBTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[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)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-[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)acetyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164242632
• PubChem CID: 71753105

CALCULATED PROPERTIES

• Acid pKa: 3.2956092
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0689915
• LogD (pH = 7.4): -0.37462944
• Log P: 2.2538688
• Molar Refractivity: 123.8049 cm^3
• Polarizability: 48.524555 Å^3
• Polar Surface Area: 99.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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