2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-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: 209959
• Molecular Formular: C31H43N3O7
• Molecular Mass: 569.68902
• Monoisotopic Mass: 569.31010073
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCCn3cncc3)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: O=C(OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)CCC(=O)NCCCn1ccnc1
• InChI: InChI=1S/C31H43N3O7/c1-29-10-8-21(35)16-20(29)4-5-22-23-9-11-31(40,30(23,2)17-24(36)28(22)29)25(37)18-41-27(39)7-6-26(38)33-12-3-14-34-15-13-32-19-34/h13,15-16,19,22-24,28,36,40H,3-12,14,17-18H2,1-2H3,(H,33,38)/t22-,23-,24-,28+,29-,30-,31-/m0/s1
• InChIKey: RYQGATQKZXBYNI-QBRHEHFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,10S,11S,14R,15S,17S)-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-oxoethyl 3-{[3-(1H-imidazol-1-yl)propyl]carbamoyl}propanoate
• IUPAC Traditional name: 2-[(1S,2R,10S,11S,14R,15S,17S)-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-oxoethyl 3-{[3-(imidazol-1-yl)propyl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164265869
• PubChem CID: 16403046

CALCULATED PROPERTIES

• Acid pKa: 12.608951
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.39193842
• LogD (pH = 7.4): 0.856107
• Log P: 0.9247747
• Molar Refractivity: 150.9696 cm^3
• Polarizability: 58.982674 Å^3
• Polar Surface Area: 147.82 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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