2,5-dioxopyrrolidin-1-yl 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)hexanoate

• ChemBase ID: 212805
• Molecular Formular: C35H48N2O10
• Molecular Mass: 656.76302
• Monoisotopic Mass: 656.33089575
• SMILES: N1(C(=O)CCC1=O)OC(=O)CCCCCNC(=O)CCC(=O)OCC(=O)[C@@]1([C@@]2(C([C@H]3C([C@@]4(C(=CC(=O)CC4)CC3)C)CC2)CC1)C)O
• Canonical SMILES: O=C(OCC(=O)[C@@]1(O)CCC2[C@]1(C)CCC1[C@H]2CCC2=CC(=O)CC[C@]12C)CCC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C35H48N2O10/c1-33-16-13-23(38)20-22(33)7-8-24-25(33)14-17-34(2)26(24)15-18-35(34,45)27(39)21-46-31(43)12-9-28(40)36-19-5-3-4-6-32(44)47-37-29(41)10-11-30(37)42/h20,24-26,45H,3-19,21H2,1-2H3,(H,36,40)/t24-,25?,26?,33+,34+,35+/m1/s1
• InChIKey: LDRRYZVTAASSIG-MGOHGUPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 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)hexanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 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)hexanoate

Database IDs

• PubChem SID: 164268715
• PubChem CID: 16404672

CALCULATED PROPERTIES

• Acid pKa: 12.615104
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.5290327
• LogD (pH = 7.4): 2.52903
• Log P: 2.5290327
• Molar Refractivity: 167.866 cm^3
• Polarizability: 66.2423 Å^3
• Polar Surface Area: 173.45 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds