(12S)-13-methyl-5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.04,8.016,23.018,22]tricosa-1(23),2(10),3,8,16,18(22)-hexaene

• ChemBase ID: 305974
• Molecular Formular: C19H17NO4
• Molecular Mass: 323.34258
• Monoisotopic Mass: 323.11575803
• SMILES: c12c(c3c4c(c1)CCN([C@H]4Cc1c3cc3c(c1)OCO3)C)OCO2
• Canonical SMILES: CN1CCc2c3[C@@H]1Cc1cc4OCOc4cc1c3c1c(c2)OCO1
• InChI: InChI=1S/C19H17NO4/c1-20-3-2-10-5-16-19(24-9-23-16)18-12-7-15-14(21-8-22-15)6-11(12)4-13(20)17(10)18/h5-7,13H,2-4,8-9H2,1H3/t13-/m0/s1
• InChIKey: GKEOKAJRKHTDOS-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12S)-13-methyl-5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.0^2,^1^0.0^4,^8.0^1^6,^2^3.0^1^8,^2^2]tricosa-1(23),2(10),3,8,16,18(22)-hexaene
• IUPAC Traditional name: (12S)-13-methyl-5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.0^2,^1^0.0^4,^8.0^1^6,^2^3.0^1^8,^2^2]tricosa-1(23),2(10),3,8,16,18(22)-hexaene
• Synonyms: Neolitsine

Database IDs

• CAS Number: 2466-42-4

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4057308
• LogD (pH = 7.4): 2.792352
• Log P: 2.947879
• Molar Refractivity: 87.5601 cm^3
• Polarizability: 35.312813 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder