methyl 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]-4-hydroxypyrrolidine-2-carboxylate

• ChemBase ID: 199313
• Molecular Formular: C29H40N2O6
• Molecular Mass: 512.6377
• Monoisotopic Mass: 512.28863701
• SMILES: N1(C(C(=O)OC)CC(C1)O)C(=O)CO/N=C/1\C=C2[C@@](C3C(C4[C@@]([C@@](C#C)(CC4)O)(CC3)C)CC2)(CC1)C
• Canonical SMILES: COC(=O)C1CC(CN1C(=O)CO/N=C\1/CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(O)C#C)C)C)O
• InChI: InChI=1S/C29H40N2O6/c1-5-29(35)13-10-23-21-7-6-18-14-19(8-11-27(18,2)22(21)9-12-28(23,29)3)30-37-17-25(33)31-16-20(32)15-24(31)26(34)36-4/h1,14,20-24,32,35H,6-13,15-17H2,2-4H3/b30-19-/t20?,21?,22?,23?,24?,27-,28-,29+/m0/s1
• InChIKey: KWFXBLQFMPZAOR-IAVQDZLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 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]-4-hydroxypyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl 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]-4-hydroxypyrrolidine-2-carboxylate

Database IDs

• PubChem SID: 164255223
• PubChem CID: 16399374

CALCULATED PROPERTIES

• Acid pKa: 14.788051
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1123426
• LogD (pH = 7.4): 2.1169825
• Log P: 2.1170418
• Molar Refractivity: 137.3617 cm^3
• Polarizability: 53.835632 Å^3
• Polar Surface Area: 108.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds