6-(4-{2-[(2R,10R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)hexanoic acid

• ChemBase ID: 211952
• Molecular Formular: C31H45NO8
• Molecular Mass: 559.6909
• Monoisotopic Mass: 559.31451741
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCCCCC(=O)O)(CCC1[C@H]1C([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CCC1[C@H]2CCC2=CC(=O)CC[C@]12C)NCCCCCC(=O)O
• InChI: InChI=1S/C31H45NO8/c1-29-14-11-21(33)18-20(29)7-8-22-23(29)12-15-30(2)24(22)13-16-31(30,39)25(34)19-40-28(38)10-9-26(35)32-17-5-3-4-6-27(36)37/h18,22-24,39H,3-17,19H2,1-2H3,(H,32,35)(H,36,37)/t22-,23?,24?,29+,30+,31+/m1/s1
• InChIKey: BKEPAPAGBZTIPU-GFDAURIWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-{2-[(2R,10R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)hexanoic acid
• IUPAC Traditional name: 6-(4-{2-[(2R,10R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)hexanoic acid

Database IDs

• PubChem SID: 164267862
• PubChem CID: 16404169

CALCULATED PROPERTIES

• Acid pKa: 4.471864
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.0937684
• LogD (pH = 7.4): 0.32785162
• Log P: 3.1594474
• Molar Refractivity: 147.3122 cm^3
• Polarizability: 57.99647 Å^3
• Polar Surface Area: 147.07 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds