2-(4-{2-[(1S,2R,10R,11S,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)-3-phenylpropanoic acid

• ChemBase ID: 210360
• Molecular Formular: C34H43NO8
• Molecular Mass: 593.70712
• Monoisotopic Mass: 593.29886734
• 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)O)C
• Canonical SMILES: O=C(OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)CCC(=O)NC(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C34H43NO8/c1-32-15-12-23(36)19-22(32)8-9-24-25(32)13-16-33(2)26(24)14-17-34(33,42)28(37)20-43-30(39)11-10-29(38)35-27(31(40)41)18-21-6-4-3-5-7-21/h3-7,19,24-27,42H,8-18,20H2,1-2H3,(H,35,38)(H,40,41)/t24-,25+,26+,27?,32+,33+,34+/m1/s1
• InChIKey: WRSJEUPOJZKNQH-YURYHBLMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-[(1S,2R,10R,11S,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)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(4-{2-[(1S,2R,10R,11S,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)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164266270
• PubChem CID: 16403257

CALCULATED PROPERTIES

• Acid pKa: 3.7635078
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.2322779
• LogD (pH = 7.4): 0.69096214
• Log P: 3.9697268
• Molar Refractivity: 157.7687 cm^3
• Polarizability: 62.03796 Å^3
• Polar Surface Area: 147.07 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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