2-({[(2R,5Z,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)acetic acid

• ChemBase ID: 185186
• Molecular Formular: C23H33NO7
• Molecular Mass: 435.51062
• Monoisotopic Mass: 435.2257024
• SMILES: [C@]12([C@@](C(=O)CO)(CCC1C1C([C@@]3(C(=C/C(=N\OCC(=O)O)/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)O)/CC[C@]12C
• InChI: InChI=1S/C23H33NO7/c1-21-7-5-14(24-31-12-19(28)29)9-13(21)3-4-15-16-6-8-23(30,18(27)11-25)22(16,2)10-17(26)20(15)21/h9,15-17,20,25-26,30H,3-8,10-12H2,1-2H3,(H,28,29)/b24-14-/t15?,16?,17?,20?,21-,22-,23-/m0/s1
• InChIKey: WXAWNCDYPXVODT-LJZBBQAYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(2R,5Z,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)acetic acid
• IUPAC Traditional name: ({[(2R,5Z,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)acetic acid

Database IDs

• PubChem SID: 164241096
• PubChem CID: 16396206

CALCULATED PROPERTIES

• Acid pKa: 4.015772
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -0.49608052
• LogD (pH = 7.4): -2.0872784
• Log P: 0.6524881
• Molar Refractivity: 111.7886 cm^3
• Polarizability: 43.901875 Å^3
• Polar Surface Area: 136.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds