methyl 1-[2-({[(2R,5E,14R,15S)-14-acetyl-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: 185286
• Molecular Formular: C29H42N2O7
• Molecular Mass: 530.65298
• Monoisotopic Mass: 530.29920169
• SMILES: N1(C(C(=O)OC)CC(C1)O)C(=O)CO/N=C\1/C=C2[C@@](C3C(C4[C@@]([C@](CC4)(C(=O)C)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(=O)C)C)C)O
• InChI: InChI=1S/C29H42N2O7/c1-17(32)29(36)12-9-23-21-6-5-18-13-19(7-10-27(18,2)22(21)8-11-28(23,29)3)30-38-16-25(34)31-15-20(33)14-24(31)26(35)37-4/h13,20-24,33,36H,5-12,14-16H2,1-4H3/b30-19+/t20?,21?,22?,23?,24?,27-,28-,29-/m0/s1
• InChIKey: CJKRIXOGACCXAJ-ZTBMLINRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[2-({[(2R,5E,14R,15S)-14-acetyl-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,5E,14R,15S)-14-acetyl-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: 164241196
• PubChem CID: 42648538

CALCULATED PROPERTIES

• Acid pKa: 12.696118
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.9959309
• LogD (pH = 7.4): 2.0008805
• Log P: 2.000946
• Molar Refractivity: 139.5674 cm^3
• Polarizability: 55.032196 Å^3
• Polar Surface Area: 125.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers & Rotamers
• Classification: Derivatives & analogs of Natural Compounds