(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl 3-{[3-(1H-imidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate

• ChemBase ID: 209749
• Molecular Formular: C30H41N3O6
• Molecular Mass: 539.66304
• Monoisotopic Mass: 539.29953605
• SMILES: [C@@]12(C(=CC(=O)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@H]1OC(=O)CCC(=O)NC(C(=O)OC)Cc1nc[nH]c1)C)C
• Canonical SMILES: COC(=O)C(Cc1c[nH]cn1)NC(=O)CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C30H41N3O6/c1-29-12-10-20(34)14-18(29)4-5-21-22-6-7-25(30(22,2)13-11-23(21)29)39-27(36)9-8-26(35)33-24(28(37)38-3)15-19-16-31-17-32-19/h14,16-17,21-25H,4-13,15H2,1-3H3,(H,31,32)(H,33,35)/t21-,22-,23-,24?,25-,29-,30-/m0/s1
• InChIKey: UCEHSTVERPUINM-YBFFYJRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl 3-{[3-(1H-imidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate
• IUPAC Traditional name: (1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl 3-{[3-(1H-imidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164265659
• PubChem CID: 16402935

CALCULATED PROPERTIES

• Acid pKa: 12.099679
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0265148
• LogD (pH = 7.4): 2.758276
• Log P: 2.8084662
• Molar Refractivity: 143.5371 cm^3
• Polarizability: 56.567806 Å^3
• Polar Surface Area: 127.45 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds