4-[2-({[(2R,5E,14R,15S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-2-hydroxy-3,3-dimethylbutanoic acid

• ChemBase ID: 199076
• Molecular Formular: C29H44N2O9
• Molecular Mass: 564.66766
• Monoisotopic Mass: 564.304681
• SMILES: [C@]12([C@@](C(=O)CO)(CCC1C1C([C@@]3(C(=C/C(=N/OCC(=O)NCC(C(C(=O)O)O)(C)C)/CC3)CC1)C)C(C2)O)O)C
• Canonical SMILES: OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(O)C1C2CCC2=C/C(=N/OCC(=O)NCC(C(C(=O)O)O)(C)C)/CC[C@]12C
• InChI: InChI=1S/C29H44N2O9/c1-26(2,24(36)25(37)38)15-30-22(35)14-40-31-17-7-9-27(3)16(11-17)5-6-18-19-8-10-29(39,21(34)13-32)28(19,4)12-20(33)23(18)27/h11,18-20,23-24,32-33,36,39H,5-10,12-15H2,1-4H3,(H,30,35)(H,37,38)/b31-17+/t18?,19?,20?,23?,24?,27-,28-,29-/m0/s1
• InChIKey: NGECZSLVPXAILM-GRAREAHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-({[(2R,5E,14R,15S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-2-hydroxy-3,3-dimethylbutanoic acid
• IUPAC Traditional name: 4-[2-({[(2R,5E,14R,15S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-2-hydroxy-3,3-dimethylbutanoic acid

Database IDs

• PubChem SID: 164254986
• PubChem CID: 16399323

CALCULATED PROPERTIES

• Acid pKa: 3.838469
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): -1.2867877
• LogD (pH = 7.4): -2.7456532
• Log P: -0.051992346
• Molar Refractivity: 144.2544 cm^3
• Polarizability: 56.82359 Å^3
• Polar Surface Area: 185.98 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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