1-(4-{[(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}-4-oxobutanoyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 186508
• Molecular Formular: C28H39NO6
• Molecular Mass: 485.61236
• Monoisotopic Mass: 485.27773797
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@]1(C2CCC1OC(=O)CCC(=O)N1C(C(=O)O)CCC1)C)C
• Canonical SMILES: O=C(OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C)CCC(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C28H39NO6/c1-27-13-11-18(30)16-17(27)5-6-19-20-7-8-23(28(20,2)14-12-21(19)27)35-25(32)10-9-24(31)29-15-3-4-22(29)26(33)34/h16,19-23H,3-15H2,1-2H3,(H,33,34)/t19?,20?,21?,22?,23?,27-,28-/m0/s1
• InChIKey: NAEFEKWELWZJIA-LSBJDCIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(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-oxobutanoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(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-oxobutanoyl)pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164242418
• PubChem CID: 16396600

CALCULATED PROPERTIES

• Acid pKa: 3.4726589
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3496073
• LogD (pH = 7.4): -0.015815798
• Log P: 3.367558
• Molar Refractivity: 129.4611 cm^3
• Polarizability: 51.01578 Å^3
• Polar Surface Area: 100.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds