2-[2-(4-{2-[(2R,14R,15S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-methylbutanamido]-3-phenylpropanoic acid

• ChemBase ID: 213512
• Molecular Formular: C39H52N2O10
• Molecular Mass: 708.83758
• Monoisotopic Mass: 708.36219587
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)NC(C(=O)O)Cc3ccccc3)C(C)C)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)C(C2)O)O)C
• Canonical SMILES: O=C(OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(O)C1C2CCC2=CC(=O)CC[C@]12C)CCC(=O)NC(C(=O)NC(C(=O)O)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C39H52N2O10/c1-22(2)34(35(47)40-28(36(48)49)18-23-8-6-5-7-9-23)41-31(45)12-13-32(46)51-21-30(44)39(50)17-15-27-26-11-10-24-19-25(42)14-16-37(24,3)33(26)29(43)20-38(27,39)4/h5-9,19,22,26-29,33-34,43,50H,10-18,20-21H2,1-4H3,(H,40,47)(H,41,45)(H,48,49)/t26?,27?,28?,29?,33?,34?,37-,38-,39-/m0/s1
• InChIKey: JRBSQVCJFAEFQM-NBDSEKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-{2-[(2R,14R,15S)-14,17-dihydroxy-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-methylbutanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: 2-[2-(4-{2-[(2R,14R,15S)-14,17-dihydroxy-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-methylbutanamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164269422
• PubChem CID: 16405090

CALCULATED PROPERTIES

• Acid pKa: 4.041242
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): 1.5420078
• LogD (pH = 7.4): -0.123008445
• Log P: 3.011938
• Molar Refractivity: 185.6542 cm^3
• Polarizability: 73.1187 Å^3
• Polar Surface Area: 196.4 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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