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

• ChemBase ID: 187034
• Molecular Formular: C28H39NO7
• Molecular Mass: 501.61176
• Monoisotopic Mass: 501.27265259
• SMILES: N1(C(C(=O)O)CC(C1)O)C(=O)CCC(=O)OC1[C@@]2(C(C3C([C@@]4(C(=CC(=O)CC4)CC3)C)CC2)CC1)C
• Canonical SMILES: OC1CN(C(C1)C(=O)O)C(=O)CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C28H39NO7/c1-27-11-9-17(30)13-16(27)3-4-19-20-5-6-23(28(20,2)12-10-21(19)27)36-25(33)8-7-24(32)29-15-18(31)14-22(29)26(34)35/h13,18-23,31H,3-12,14-15H2,1-2H3,(H,34,35)/t18?,19?,20?,21?,22?,23?,27-,28-/m0/s1
• InChIKey: PPECFUNMFLWSTN-JSOSVJLDSA-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)-4-hydroxypyrrolidine-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)-4-hydroxypyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164242944
• PubChem CID: 16396717

CALCULATED PROPERTIES

• Acid pKa: 3.3746114
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.1080226
• LogD (pH = 7.4): -1.1893352
• Log P: 2.2198603
• Molar Refractivity: 130.779 cm^3
• Polarizability: 51.668312 Å^3
• Polar Surface Area: 121.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds