2-(4-{[(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)-3-hydroxypropanoic acid

• ChemBase ID: 193692
• Molecular Formular: C26H37NO7
• Molecular Mass: 475.57448
• Monoisotopic Mass: 475.25700253
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@]1(C2CCC1OC(=O)CCC(=O)NC(C(=O)O)CO)C)C
• Canonical SMILES: OCC(C(=O)O)NC(=O)CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C26H37NO7/c1-25-11-9-16(29)13-15(25)3-4-17-18-5-6-21(26(18,2)12-10-19(17)25)34-23(31)8-7-22(30)27-20(14-28)24(32)33/h13,17-21,28H,3-12,14H2,1-2H3,(H,27,30)(H,32,33)/t17?,18?,19?,20?,21?,25-,26-/m0/s1
• InChIKey: WTEHIYJRQNEEGH-XCYADFCOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)-3-hydroxypropanoic acid
• IUPAC Traditional name: 2-(4-{[(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)-3-hydroxypropanoic acid

Database IDs

• PubChem SID: 164249602
• PubChem CID: 16398163

CALCULATED PROPERTIES

• Acid pKa: 3.279116
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.15467656
• LogD (pH = 7.4): -1.3824599
• Log P: 2.0479825
• Molar Refractivity: 123.3157 cm^3
• Polarizability: 48.7204 Å^3
• Polar Surface Area: 130.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds