2-[(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-{[3-(1H-imidazol-1-yl)propyl]carbamoyl}propanoate

• ChemBase ID: 215212
• Molecular Formular: C31H43N3O6
• Molecular Mass: 553.68962
• Monoisotopic Mass: 553.31518611
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCCn3cncc3)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(OCC(=O)[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C)CCC(=O)NCCCn1ccnc1
• InChI: InChI=1S/C31H43N3O6/c1-29-11-8-22(35)18-21(29)4-5-23-24(29)9-12-30(2)25(23)10-13-31(30,39)26(36)19-40-28(38)7-6-27(37)33-14-3-16-34-17-15-32-20-34/h15,17-18,20,23-25,39H,3-14,16,19H2,1-2H3,(H,33,37)/t23?,24?,25?,29-,30-,31-/m0/s1
• InChIKey: YSGDYEWVBINIQR-VJJRXYOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,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-oxoethyl 3-{[3-(1H-imidazol-1-yl)propyl]carbamoyl}propanoate
• IUPAC Traditional name: 2-[(2R,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-oxoethyl 3-{[3-(imidazol-1-yl)propyl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164271122
• PubChem CID: 16405834

CALCULATED PROPERTIES

• Acid pKa: 12.615643
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7007033
• LogD (pH = 7.4): 2.164872
• Log P: 2.2335396
• Molar Refractivity: 149.3771 cm^3
• Polarizability: 58.33296 Å^3
• Polar Surface Area: 127.59 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds