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

• ChemBase ID: 193828
• Molecular Formular: C25H35NO6
• Molecular Mass: 445.5485
• Monoisotopic Mass: 445.24643785
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@]1(C2CCC1OC(=O)CCC(=O)NCC(=O)O)C)C
• Canonical SMILES: O=C(NCC(=O)O)CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C25H35NO6/c1-24-11-9-16(27)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)32-23(31)8-7-21(28)26-14-22(29)30/h13,17-20H,3-12,14H2,1-2H3,(H,26,28)(H,29,30)/t17?,18?,19?,20?,24-,25-/m0/s1
• InChIKey: RLFOIGCXWCVLEV-OQQXCLJYSA-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)acetic acid
• IUPAC Traditional name: (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)acetic acid

Database IDs

• PubChem SID: 164249738
• PubChem CID: 16398191

CALCULATED PROPERTIES

• Acid pKa: 3.3528366
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.39352396
• LogD (pH = 7.4): -0.8882339
• Log P: 2.5261283
• Molar Refractivity: 117.2781 cm^3
• Polarizability: 46.23197 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds