2-[2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-methylpentanoic acid

• ChemBase ID: 208852
• Molecular Formular: C29H44N2O6
• Molecular Mass: 516.66946
• Monoisotopic Mass: 516.31993714
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=NOCC(=O)NC(C(=O)O)C(CC)C)CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: CCC(C(C(=O)O)NC(=O)CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C)C
• InChI: InChI=1S/C29H44N2O6/c1-6-17(2)25(26(34)35)30-24(33)16-37-31-20-9-12-27(4)19(15-20)7-8-21-22(27)10-13-28(5)23(21)11-14-29(28,36)18(3)32/h15,17,21-23,25,36H,6-14,16H2,1-5H3,(H,30,33)(H,34,35)/t17?,21-,22+,23+,25?,27+,28+,29+/m1/s1
• InChIKey: VCEIAGVVWWMWEU-FSGDSYHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[(1S,2R,10R,11S,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)acetamido]-3-methylpentanoic acid
• IUPAC Traditional name: 2-[2-({[(1S,2R,10R,11S,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)acetamido]-3-methylpentanoic acid

Database IDs

• PubChem SID: 164264762
• PubChem CID: 71753213

CALCULATED PROPERTIES

• Acid pKa: 4.008325
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.358969
• LogD (pH = 7.4): 0.8017276
• Log P: 3.4984536
• Molar Refractivity: 139.3879 cm^3
• Polarizability: 54.854073 Å^3
• Polar Surface Area: 125.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Z/E Isomers
• Classification: Derivatives & analogs of Natural Compounds