4-hydroxy-6-methyl-3-[2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2H-pyran-2-one

• ChemBase ID: 183804
• Molecular Formular: C24H23NO6S
• Molecular Mass: 453.50752
• Monoisotopic Mass: 453.12460846
• SMILES: c1(c(=O)oc(cc1O)C)C1=Nc2c(SC(C1)c1cc(c(c(c1)OC)OC)OC)cccc2
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1Sc2ccccc2N=C(C1)c1c(O)cc(oc1=O)C
• InChI: InChI=1S/C24H23NO6S/c1-13-9-17(26)22(24(27)31-13)16-12-21(32-20-8-6-5-7-15(20)25-16)14-10-18(28-2)23(30-4)19(11-14)29-3/h5-11,21,26H,12H2,1-4H3
• InChIKey: VHGHQPVYSFVISC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-6-methyl-3-[2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2H-pyran-2-one
• IUPAC Traditional name: 4-hydroxy-6-methyl-3-[2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one

Database IDs

• PubChem SID: 164239714
• PubChem CID: 6611659

CALCULATED PROPERTIES

• Acid pKa: 6.765377
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.27499
• LogD (pH = 7.4): 3.5732784
• Log P: 4.2979383
• Molar Refractivity: 126.8479 cm^3
• Polarizability: 47.2687 Å^3
• Polar Surface Area: 86.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds