23-methyl-5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]tricosa-2(10),3,8,13(21),14,19-hexaene hydrochloride

• ChemBase ID: 112379
• Molecular Formular: C19H18ClNO4
• Molecular Mass: 359.80352
• Monoisotopic Mass: 359.09243574
• SMILES: Cl.CN1C2Cc3c(cc4OCOc4c3)C1Cc1c2cc2OCOc2c1
• Canonical SMILES: CN1C2Cc3c(C1Cc1c2cc2OCOc2c1)cc1c(c3)OCO1.Cl
• InChI: InChI=1S/C19H17NO4.ClH/c1-20-14-2-10-4-16-18(23-8-21-16)6-12(10)15(20)3-11-5-17-19(7-13(11)14)24-9-22-17;/h4-7,14-15H,2-3,8-9H2,1H3;1H
• InChIKey: VCGNLZFKDOHWIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 23-methyl-5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]tricosa-2(10),3,8,13(21),14,19-hexaene hydrochloride
• IUPAC Traditional name: 23-methyl-5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]tricosa-2(10),3,8,13(21),14,19-hexaene hydrochloride
• Synonyms: ESCHSCHOLTZINE HYDROCHLORIDE

Database IDs

• PubChem SID: 162106665
• PubChem CID: 24192070

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4255693
• LogD (pH = 7.4): 2.8890283
• Log P: 3.0848937
• Molar Refractivity: 86.7067 cm^3
• Polarizability: 33.966972 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05223656

MP Biomedicals Rare Chemical collection