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

• ChemBase ID: 209011
• Molecular Formular: C29H44N2O5
• Molecular Mass: 500.67006
• Monoisotopic Mass: 500.32502252
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=NOCC(=O)NC(C(=O)O)C(CC)C)CC4)CC3)C)CC2)CCC1C(=O)C)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]1CCC2C(=O)C)C)C)C
• InChI: InChI=1S/C29H44N2O5/c1-6-17(2)26(27(34)35)30-25(33)16-36-31-20-11-13-28(4)19(15-20)7-8-21-23-10-9-22(18(3)32)29(23,5)14-12-24(21)28/h15,17,21-24,26H,6-14,16H2,1-5H3,(H,30,33)(H,34,35)/t17?,21-,22?,23-,24-,26?,28-,29+/m0/s1
• InChIKey: PLKXUFTWZZOUBY-OCNHOEQGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[(1S,2R,10S,11S,15S)-14-acetyl-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,10S,11S,15S)-14-acetyl-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: 164264921
• PubChem CID: 71753217

CALCULATED PROPERTIES

• Acid pKa: 4.0517073
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.1050987
• LogD (pH = 7.4): 1.5492127
• Log P: 4.2111506
• Molar Refractivity: 137.9879 cm^3
• Polarizability: 54.212246 Å^3
• Polar Surface Area: 105.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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