1-[2-({[(2R,5Z,14S,15S)-14-ethynyl-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: 186242
• Molecular Formular: C28H38N2O5
• Molecular Mass: 482.61172
• Monoisotopic Mass: 482.27807233
• SMILES: [C@@]12(C(=C/C(=N\OCC(=O)N3C(C(=O)O)CCC3)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: C#C[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=C/C(=N\OCC(=O)N3CCCC3C(=O)O)/CC[C@]12C
• InChI: InChI=1S/C28H38N2O5/c1-4-28(34)14-11-22-20-8-7-18-16-19(9-12-26(18,2)21(20)10-13-27(22,28)3)29-35-17-24(31)30-15-5-6-23(30)25(32)33/h1,16,20-23,34H,5-15,17H2,2-3H3,(H,32,33)/b29-19-/t20?,21?,22?,23?,26-,27-,28+/m0/s1
• InChIKey: TZFHCLYNRGASPW-GRJGNLLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[(2R,5Z,14S,15S)-14-ethynyl-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,5Z,14S,15S)-14-ethynyl-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: 164242152
• PubChem CID: 16396524

CALCULATED PROPERTIES

• Acid pKa: 3.8351684
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2232393
• LogD (pH = 7.4): -0.22292654
• Log P: 2.4597223
• Molar Refractivity: 131.2747 cm^3
• Polarizability: 51.106285 Å^3
• Polar Surface Area: 99.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds