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

• ChemBase ID: 186205
• Molecular Formular: C31H42N2O5
• Molecular Mass: 522.67558
• Monoisotopic Mass: 522.30937245
• SMILES: [C@@]12(C(=C/C(=N\OCC(=O)NC(C(=O)OC)Cc3ccccc3)/CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: COC(=O)C(Cc1ccccc1)NC(=O)CO/N=C\1/CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2O)C)C
• InChI: InChI=1S/C31H42N2O5/c1-30-15-13-22(18-21(30)9-10-23-24-11-12-27(34)31(24,2)16-14-25(23)30)33-38-19-28(35)32-26(29(36)37-3)17-20-7-5-4-6-8-20/h4-8,18,23-27,34H,9-17,19H2,1-3H3,(H,32,35)/b33-22-/t23?,24?,25?,26?,27?,30-,31-/m0/s1
• InChIKey: SEORXHZLSXQMQN-TUMDQPQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-({[(2R,5Z,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]-3-phenylpropanoate
• IUPAC Traditional name: methyl 2-[2-({[(2R,5Z,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]-3-phenylpropanoate

Database IDs

• PubChem SID: 164242115
• PubChem CID: 16396509

CALCULATED PROPERTIES

• Acid pKa: 12.114761
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.490003
• LogD (pH = 7.4): 4.496458
• Log P: 4.4965487
• Molar Refractivity: 145.5039 cm^3
• Polarizability: 57.228054 Å^3
• Polar Surface Area: 97.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds