2-[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-methylpentanoic acid

• ChemBase ID: 213040
• Molecular Formular: C37H56N2O9
• Molecular Mass: 672.84854
• Monoisotopic Mass: 672.39858138
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCCCCC(=O)NC(C(=O)O)C(CC)C)(CCC1[C@H]1C([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: CCC(C(C(=O)O)NC(=O)CCCCCNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CCC1[C@H]2CCC2=CC(=O)CC[C@]12C)C
• InChI: InChI=1S/C37H56N2O9/c1-5-23(2)33(34(45)46)39-31(43)9-7-6-8-20-38-30(42)12-13-32(44)48-22-29(41)37(47)19-16-28-26-11-10-24-21-25(40)14-17-35(24,3)27(26)15-18-36(28,37)4/h21,23,26-28,33,47H,5-20,22H2,1-4H3,(H,38,42)(H,39,43)(H,45,46)/t23?,26-,27?,28?,33?,35+,36+,37+/m1/s1
• InChIKey: LFFCPHDFCYRTQF-GGBHMJIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[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-methylpentanoic acid
• IUPAC Traditional name: 2-[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-methylpentanoic acid

Database IDs

• PubChem SID: 164268950
• PubChem CID: 16404817

CALCULATED PROPERTIES

• Acid pKa: 4.2687016
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 2.7010763
• LogD (pH = 7.4): 0.9694177
• Log P: 3.9549923
• Molar Refractivity: 178.2062 cm^3
• Polarizability: 70.25936 Å^3
• Polar Surface Area: 176.17 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds