8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate

• ChemBase ID: 197979
• Molecular Formular: C28H29NO7S
• Molecular Mass: 523.59736
• Monoisotopic Mass: 523.16647327
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2oc(=O)c3c(c2cc1)ccc(c3)OC)C)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(=O)[C@H](NS(=O)(=O)c1ccc(cc1)C)CC(C)C
• InChI: InChI=1S/C28H29NO7S/c1-16(2)14-24(29-37(32,33)20-9-6-17(3)7-10-20)28(31)35-25-13-12-22-21-11-8-19(34-5)15-23(21)27(30)36-26(22)18(25)4/h6-13,15-16,24,29H,14H2,1-5H3/t24-/m1/s1
• InChIKey: NTHGNNKZEXPSDJ-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate
• IUPAC Traditional name: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate

Database IDs

• PubChem SID: 164253889
• PubChem CID: 1752128

CALCULATED PROPERTIES

• Acid pKa: 10.361514
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.728911
• LogD (pH = 7.4): 5.7284956
• Log P: 5.728916
• Molar Refractivity: 139.3381 cm^3
• Polarizability: 55.815918 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds