8-hexyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 4-{[(benzyloxy)carbonyl]amino}butanoate

• ChemBase ID: 184393
• Molecular Formular: C30H35NO6
• Molecular Mass: 505.602
• Monoisotopic Mass: 505.24643785
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)CCCCCC)OC(=O)CCCNC(=O)OCc1ccccc1
• Canonical SMILES: CCCCCCc1cc2c(cc1OC(=O)CCCNC(=O)OCc1ccccc1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C30H35NO6/c1-2-3-4-8-13-22-18-25-23-14-9-15-24(23)29(33)37-27(25)19-26(22)36-28(32)16-10-17-31-30(34)35-20-21-11-6-5-7-12-21/h5-7,11-12,18-19H,2-4,8-10,13-17,20H2,1H3,(H,31,34)
• InChIKey: FETNJDLFBVRCEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hexyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 4-{[(benzyloxy)carbonyl]amino}butanoate
• IUPAC Traditional name: 8-hexyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 4-{[(benzyloxy)carbonyl]amino}butanoate

Database IDs

• PubChem SID: 164240303
• PubChem CID: 3786107

CALCULATED PROPERTIES

• Acid pKa: 15.062562
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.5668283
• LogD (pH = 7.4): 6.5668283
• Log P: 6.5668283
• Molar Refractivity: 140.6592 cm^3
• Polarizability: 54.75241 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds