(24aS)-17,17-dimethyl-docosahydropyrido[2,1-c]1,9-dioxa-4-azacyclohenicosane-1,14,18,19-tetrone

• ChemBase ID: 6130
• Molecular Formular: C24H39NO6
• Molecular Mass: 437.56956
• Monoisotopic Mass: 437.27773797
• SMILES: N12C(=O)C(=O)C(COC(=O)CCCCCCCCCCCOC(=O)[C@@H]1CCCC2)(C)C
• Canonical SMILES: O=C1CCCCCCCCCCCOC(=O)[C@H]2N(C(=O)C(=O)C(CO1)(C)C)CCCC2
• InChI: InChI=1S/C24H39NO6/c1-24(2)18-31-20(26)15-10-8-6-4-3-5-7-9-13-17-30-23(29)19-14-11-12-16-25(19)22(28)21(24)27/h19H,3-18H2,1-2H3/t19-/m0/s1
• InChIKey: VUCSBBBCFXBFFY-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (24aS)-17,17-dimethyl-docosahydropyrido[2,1-c]1,9-dioxa-4-azacyclohenicosane-1,14,18,19-tetrone
• IUPAC Traditional name: (24aS)-17,17-dimethyl-hexadecahydro-3H-pyrido[2,1-c]1,9-dioxa-4-azacyclohenicosane-1,14,18,19-tetrone
• Synonyms: (21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20-TETRAOXOBICYCLO[19.4.0] PENTACOSANE

Database IDs

• PubChem SID: 99444991; 160969555
• PubChem CID: 445646

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.1359262
• LogD (pH = 7.4): 5.1359262
• Log P: 5.1359262
• Molar Refractivity: 116.6782 cm^3
• Polarizability: 46.32706 Å^3
• Polar Surface Area: 89.98 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 3.86
• LOG S: -5.44
• Solubility (Water): 1.57e-03 g/l

DETAILS

DrugBank - DB08520

Drug information: experimental