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]-4-methylpentanoic acid

• ChemBase ID: 212864
• Molecular Formular: C36H54N2O10
• Molecular Mass: 674.82136
• Monoisotopic Mass: 674.37784594
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)NC(C(=O)O)CC(C)C)C(C)C)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)C(C2)O)O)C
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)C(C(C)C)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(O)C1C2CCC2=CC(=O)CC[C@]12C)C
• InChI: InChI=1S/C36H54N2O10/c1-19(2)15-25(33(45)46)37-32(44)31(20(3)4)38-28(42)9-10-29(43)48-18-27(41)36(47)14-12-24-23-8-7-21-16-22(39)11-13-34(21,5)30(23)26(40)17-35(24,36)6/h16,19-20,23-26,30-31,40,47H,7-15,17-18H2,1-6H3,(H,37,44)(H,38,42)(H,45,46)/t23?,24?,25?,26?,30?,31?,34-,35-,36-/m0/s1
• InChIKey: NHWZGIMDIXDYFH-BCEJOWFQSA-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]-4-methylpentanoic 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]-4-methylpentanoic acid

Database IDs

• PubChem SID: 164268774
• PubChem CID: 16404710

CALCULATED PROPERTIES

• Acid pKa: 4.143322
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): 1.2372545
• LogD (pH = 7.4): -0.46149394
• Log P: 2.609722
• Molar Refractivity: 174.7088 cm^3
• Polarizability: 69.083374 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