methyl 1-[2-({[(1S,2R,5E,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetyl]pyrrolidine-2-carboxylate

• ChemBase ID: 209682
• Molecular Formular: C28H40N2O5
• Molecular Mass: 484.6276
• Monoisotopic Mass: 484.29372239
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)N3C(C(=O)OC)CCC3)/C=C2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(O)C)C)C
• Canonical SMILES: COC(=O)C1CCCN1C(=O)CO/N=C/1\C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C28H40N2O5/c1-26-12-9-19(29-35-17-24(31)30-15-5-6-23(30)25(32)34-4)16-18(26)7-8-20-21(26)10-13-27(2)22(20)11-14-28(27,3)33/h9,12,16,20-23,33H,5-8,10-11,13-15,17H2,1-4H3/b29-19+/t20-,21+,22+,23?,26+,27+,28+/m1/s1
• InChIKey: ZEAOYOHJIHRWSU-XLXGUHHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[2-({[(1S,2R,5E,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl 1-[2-({[(1S,2R,5E,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetyl]pyrrolidine-2-carboxylate

Database IDs

• PubChem SID: 164265592
• PubChem CID: 16402899

CALCULATED PROPERTIES

• Acid pKa: 16.637087
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3742995
• LogD (pH = 7.4): 3.39107
• Log P: 3.3912878
• Molar Refractivity: 134.3055 cm^3
• Polarizability: 52.20166 Å^3
• Polar Surface Area: 88.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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