2-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-(acetyloxy)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-2-phenylacetic acid

• ChemBase ID: 210485
• Molecular Formular: C35H43NO9
• Molecular Mass: 621.71722
• Monoisotopic Mass: 621.29378196
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)O)c3ccccc3)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)OC(=O)C)C
• Canonical SMILES: O=C(NC(c1ccccc1)C(=O)O)CCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)OC(=O)C
• InChI: InChI=1S/C35H43NO9/c1-21(37)45-35(28(39)20-44-30(41)12-11-29(40)36-31(32(42)43)22-7-5-4-6-8-22)18-15-27-25-10-9-23-19-24(38)13-16-33(23,2)26(25)14-17-34(27,35)3/h4-8,19,25-27,31H,9-18,20H2,1-3H3,(H,36,40)(H,42,43)/t25-,26+,27+,31?,33+,34+,35+/m1/s1
• InChIKey: HUTBSIZUNYEZFU-SOXIVDFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-(acetyloxy)-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)-2-phenylacetic acid
• IUPAC Traditional name: (4-{2-[(1S,2R,10R,11S,14R,15S)-14-(acetyloxy)-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)(phenyl)acetic acid

Database IDs

• PubChem SID: 164266395
• PubChem CID: 16403313

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 3.5951753
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.222178
• LogD (pH = 7.4): 0.77747166
• Log P: 4.122191
• Molar Refractivity: 162.1652 cm^3
• Polarizability: 64.04699 Å^3
• Polar Surface Area: 153.14 Å^2
• Rotatable Bonds: 12

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds