2-(4-{[(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)-3-phenylpropanoic acid

• ChemBase ID: 209698
• Molecular Formular: C32H41NO6
• Molecular Mass: 535.67104
• Monoisotopic Mass: 535.29338804
• SMILES: [C@@]12(C(=CC(=O)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@H]1OC(=O)CCC(=O)NC(C(=O)O)Cc1ccccc1)C)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccccc1)CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C32H41NO6/c1-31-16-14-22(34)19-21(31)8-9-23-24-10-11-27(32(24,2)17-15-25(23)31)39-29(36)13-12-28(35)33-26(30(37)38)18-20-6-4-3-5-7-20/h3-7,19,23-27H,8-18H2,1-2H3,(H,33,35)(H,37,38)/t23-,24-,25-,26?,27-,31-,32-/m0/s1
• InChIKey: UUSRSOMFQHDJAD-RHMHVXAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(4-{[(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164265608
• PubChem CID: 16402907

CALCULATED PROPERTIES

• Acid pKa: 3.63297
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8876748
• LogD (pH = 7.4): 1.4199702
• Log P: 4.751219
• Molar Refractivity: 146.391 cm^3
• Polarizability: 57.624275 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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