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)-3-phenylpropanoic acid

• ChemBase ID: 210026
• Molecular Formular: C36H45NO9
• Molecular Mass: 635.7438
• Monoisotopic Mass: 635.30943203
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)O)Cc3ccccc3)(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(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)CCC(=O)NC(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C36H45NO9/c1-22(38)46-36(18-15-28-26-10-9-24-20-25(39)13-16-34(24,2)27(26)14-17-35(28,36)3)30(40)21-45-32(42)12-11-31(41)37-29(33(43)44)19-23-7-5-4-6-8-23/h4-8,20,26-29H,9-19,21H2,1-3H3,(H,37,41)(H,43,44)/t26-,27+,28+,29?,34+,35+,36+/m1/s1
• InChIKey: JVRXIUGBWIADGU-CGODEUEUSA-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)-3-phenylpropanoic acid
• IUPAC Traditional 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)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164265936
• PubChem CID: 16403074

CALCULATED PROPERTIES

• Acid pKa: 3.7635078
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.6734033
• LogD (pH = 7.4): 1.1320902
• Log P: 4.410852
• Molar Refractivity: 166.9202 cm^3
• Polarizability: 65.88443 Å^3
• Polar Surface Area: 153.14 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds