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

• ChemBase ID: 186251
• Molecular Formular: C29H42N2O5
• Molecular Mass: 498.65418
• Monoisotopic Mass: 498.30937245
• SMILES: [C@@]12(C(C3C([C@@]4(C(=C/C(=N\OCC(=O)N5C(C(=O)OC)CCC5)/CC4)CC3)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: COC(=O)C1CCCN1C(=O)CO/N=C\1/CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2C(=O)C)C)C
• InChI: InChI=1S/C29H42N2O5/c1-18(32)22-9-10-23-21-8-7-19-16-20(11-13-28(19,2)24(21)12-14-29(22,23)3)30-36-17-26(33)31-15-5-6-25(31)27(34)35-4/h16,21-25H,5-15,17H2,1-4H3/b30-20-/t21?,22?,23?,24?,25?,28-,29+/m0/s1
• InChIKey: RQSJGCMQZQAWHV-RROACIHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[2-({[(2R,5Z,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-carboxylate
• IUPAC Traditional name: methyl 1-[2-({[(2R,5Z,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-carboxylate

Database IDs

• PubChem SID: 164242161
• PubChem CID: 16396526

CALCULATED PROPERTIES

• Acid pKa: 16.636774
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8886373
• LogD (pH = 7.4): 3.8959744
• Log P: 3.8960688
• Molar Refractivity: 136.8495 cm^3
• Polarizability: 53.739437 Å^3
• Polar Surface Area: 85.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds