2-hydroxy-4-[2-({[(2R,5Z,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3,3-dimethylbutanoic acid

• ChemBase ID: 189292
• Molecular Formular: C27H42N2O6
• Molecular Mass: 490.63218
• Monoisotopic Mass: 490.30428707
• SMILES: [C@@]12(C(=C/C(=N\OCC(=O)NCC(C(C(=O)O)O)(C)C)/CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: O=C(NCC(C(C(=O)O)O)(C)C)CO/N=C\1/CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2O)C)C
• InChI: InChI=1S/C27H42N2O6/c1-25(2,23(32)24(33)34)15-28-22(31)14-35-29-17-9-11-26(3)16(13-17)5-6-18-19-7-8-21(30)27(19,4)12-10-20(18)26/h13,18-21,23,30,32H,5-12,14-15H2,1-4H3,(H,28,31)(H,33,34)/b29-17-/t18?,19?,20?,21?,23?,26-,27-/m0/s1
• InChIKey: ZNZHLTOTLDWWGW-YYZKSXGDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-[2-({[(2R,5Z,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3,3-dimethylbutanoic acid
• IUPAC Traditional name: 2-hydroxy-4-[2-({[(2R,5Z,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3,3-dimethylbutanoic acid

Database IDs

• PubChem SID: 164245202
• PubChem CID: 42648563

CALCULATED PROPERTIES

• Acid pKa: 3.3194544
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.800619
• LogD (pH = 7.4): -0.655222
• Log P: 1.9736077
• Molar Refractivity: 131.2842 cm^3
• Polarizability: 51.726654 Å^3
• Polar Surface Area: 128.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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