4-[6-(4-{2-[(2R,10R,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)hexanamido]-3-phenylbutanoic acid

• ChemBase ID: 213598
• Molecular Formular: C41H56N2O9
• Molecular Mass: 720.89134
• Monoisotopic Mass: 720.39858138
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCCCCC(=O)NCC(CC(=O)O)c3ccccc3)(CCC1[C@H]1C([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CCC1[C@H]2CCC2=CC(=O)CC[C@]12C)NCCCCCC(=O)NCC(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C41H56N2O9/c1-39-19-16-30(44)24-29(39)12-13-31-32(39)17-20-40(2)33(31)18-21-41(40,51)34(45)26-52-38(50)15-14-36(47)42-22-8-4-7-11-35(46)43-25-28(23-37(48)49)27-9-5-3-6-10-27/h3,5-6,9-10,24,28,31-33,51H,4,7-8,11-23,25-26H2,1-2H3,(H,42,47)(H,43,46)(H,48,49)/t28?,31-,32?,33?,39+,40+,41+/m1/s1
• InChIKey: ZXUPZKALWACUFH-DBZUZWCQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-(4-{2-[(2R,10R,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)hexanamido]-3-phenylbutanoic acid
• IUPAC Traditional name: 4-[6-(4-{2-[(2R,10R,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)hexanamido]-3-phenylbutanoic acid

Database IDs

• PubChem SID: 164269508
• PubChem CID: 16405130

CALCULATED PROPERTIES

• Acid pKa: 4.5359106
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 3.0709095
• LogD (pH = 7.4): 1.2988824
• Log P: 4.0786147
• Molar Refractivity: 194.1367 cm^3
• Polarizability: 76.13767 Å^3
• Polar Surface Area: 176.17 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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