2,5-dioxopyrrolidin-1-yl 2-({[(2R,5Z,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetate

• ChemBase ID: 211062
• Molecular Formular: C27H36N2O7
• Molecular Mass: 500.58394
• Monoisotopic Mass: 500.2522515
• SMILES: N1(C(=O)CCC1=O)OC(=O)CO/N=C/1\C=C2[C@@](C3C(C4[C@@]([C@](CC4)(C(=O)C)O)(CC3)C)CC2)(CC1)C
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)CO/N=C\1/CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(O)C(=O)C)C)C
• InChI: InChI=1S/C27H36N2O7/c1-16(30)27(34)13-10-21-19-5-4-17-14-18(8-11-25(17,2)20(19)9-12-26(21,27)3)28-35-15-24(33)36-29-22(31)6-7-23(29)32/h14,19-21,34H,4-13,15H2,1-3H3/b28-18-/t19?,20?,21?,25-,26-,27-/m0/s1
• InChIKey: PSAMTLNRYUSJGZ-VHILLDKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 2-({[(2R,5Z,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)acetate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 2-({[(2R,5Z,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)acetate

Database IDs

• PubChem SID: 164266972
• PubChem CID: 16403638

CALCULATED PROPERTIES

• Acid pKa: 12.699642
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.6325066
• LogD (pH = 7.4): 2.6361399
• Log P: 2.6361885
• Molar Refractivity: 129.0477 cm^3
• Polarizability: 50.827206 Å^3
• Polar Surface Area: 122.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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