3,5,6,8-tetramethyl-3-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate trihydrate

• ChemBase ID: 195145
• Molecular Formular: C43H73NO8
• Molecular Mass: 732.04162
• Monoisotopic Mass: 731.5336183
• SMILES: c1(c(c2c(c(c1C)C)CC(CO2)(CCCC(CCCC(CCCC(C)C)C)C)C)C)OC(=O)[C@H](NC(=O)OC(C)(C)C)Cc1ccccc1.O.O.O
• Canonical SMILES: CC(CCCC1(C)COc2c(C1)c(C)c(c(c2C)OC(=O)[C@H](NC(=O)OC(C)(C)C)Cc1ccccc1)C)CCCC(CCCC(C)C)C.O.O.O
• InChI: InChI=1S/C43H67NO5.3H2O/c1-29(2)18-15-19-30(3)20-16-21-31(4)22-17-25-43(11)27-36-32(5)33(6)38(34(7)39(36)47-28-43)48-40(45)37(26-35-23-13-12-14-24-35)44-41(46)49-42(8,9)10;;;/h12-14,23-24,29-31,37H,15-22,25-28H2,1-11H3,(H,44,46);3*1H2/t30?,31?,37-,43?;;;/m1.../s1
• InChIKey: XTBTUJOGIQNBMP-LAEJDGLESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,6,8-tetramethyl-3-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate trihydrate
• IUPAC Traditional name: 3,5,6,8-tetramethyl-3-(4,8,12-trimethyltridecyl)-2,4-dihydro-1-benzopyran-7-yl (2R)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate trihydrate

Database IDs

• PubChem SID: 164251055
• PubChem CID: 44659830

CALCULATED PROPERTIES

• Acid pKa: 13.265221
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 13.17947
• LogD (pH = 7.4): 13.179469
• Log P: 13.17947
• Molar Refractivity: 201.7609 cm^3
• Polarizability: 79.31463 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 3 H2O
• Classification: Derivatives & analogs of Natural Compounds