6,6,9-trimethyl-3-(nonan-2-yl)-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl 4-(diethylamino)butanoate

• ChemBase ID: 128533
• Molecular Formular: C33H53NO3
• Molecular Mass: 511.77882
• Monoisotopic Mass: 511.40254456
• SMILES: CCCCCCCC(C)c1cc2c(C3=C(CCC(C3)C)C(O2)(C)C)c(c1)OC(=O)CCCN(CC)CC
• Canonical SMILES: CCCCCCCC(c1cc(OC(=O)CCCN(CC)CC)c2c(c1)OC(C1=C2CC(C)CC1)(C)C)C
• InChI: InChI=1S/C33H53NO3/c1-8-11-12-13-14-16-25(5)26-22-29(36-31(35)17-15-20-34(9-2)10-3)32-27-21-24(4)18-19-28(27)33(6,7)37-30(32)23-26/h22-25H,8-21H2,1-7H3
• InChIKey: UDQAWRWPAGUCRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6,9-trimethyl-3-(nonan-2-yl)-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl 4-(diethylamino)butanoate
• IUPAC Traditional name: naboctate
• Synonyms: Naboctate

Database IDs

• CAS Number: 74912-19-9
• PubChem SID: 162222840
• PubChem CID: 3033579; 52339
• Unique Ingredient Identifier: N6YFU80HRG
• Wikipedia Title: Naboctate

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3605833
• LogD (pH = 7.4): 6.521702
• Log P: 8.779526
• Molar Refractivity: 156.2736 cm^3
• Polarizability: 61.33057 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false