1-[2-({[(1S,2R,10S,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 192191
• Molecular Formular: C28H40N2O5
• Molecular Mass: 484.6276
• Monoisotopic Mass: 484.29372239
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=NOCC(=O)N5C(C(=O)O)CCC5)CC4)CC3)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: O=C(N1CCCC1C(=O)O)CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2C(=O)C)C)C
• InChI: InChI=1S/C28H40N2O5/c1-17(31)21-8-9-22-20-7-6-18-15-19(10-12-27(18,2)23(20)11-13-28(21,22)3)29-35-16-25(32)30-14-4-5-24(30)26(33)34/h15,20-24H,4-14,16H2,1-3H3,(H,33,34)/t20-,21?,22-,23-,24?,27-,28+/m0/s1
• InChIKey: PGVFNGOKIOIAPY-URZCUXRFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[(1S,2R,10S,11S,15S)-14-acetyl-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-({[(1S,2R,10S,11S,15S)-14-acetyl-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: 164248101
• PubChem CID: 71753139

CALCULATED PROPERTIES

• Acid pKa: 3.3212197
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8513254
• LogD (pH = 7.4): 0.40860415
• Log P: 3.016198
• Molar Refractivity: 132.0804 cm^3
• Polarizability: 51.653183 Å^3
• Polar Surface Area: 96.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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