23-methoxy-25-azatetracyclo[18.3.1.12,6.111,15]hexacosa-1(23),2,4,6(26),20(24),21-hexaene-3,9,17-triol

• ChemBase ID: 128158
• Molecular Formular: C26H35NO4
• Molecular Mass: 425.5604
• Monoisotopic Mass: 425.25660861
• SMILES: COc1c2cc(CCC(CC3CCCC(N3)CC(CCc3cc2c(cc3)O)O)O)cc1
• Canonical SMILES: COc1ccc2cc1c1cc(CCC(O)CC3NC(CC(CC2)O)CCC3)ccc1O
• InChI: InChI=1S/C26H35NO4/c1-31-26-12-8-18-6-10-22(29)16-20-4-2-3-19(27-20)15-21(28)9-5-17-7-11-25(30)23(13-17)24(26)14-18/h7-8,11-14,19-22,27-30H,2-6,9-10,15-16H2,1H3
• InChIKey: IMHNVGKPQLKSHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 23-methoxy-25-azatetracyclo[18.3.1.1^2,^6.1^1^1,^1^5]hexacosa-1(23),2,4,6(26),20(24),21-hexaene-3,9,17-triol
• IUPAC Systematic name: (9S,11R,15R,17S)-23-Methoxy-25-azatetracyclo[18.3.1.12,6.111,15]hexacosa-1(24),2,4,6(26),20,22-hexaene-3,9,17-triol
• IUPAC Traditional name: 23-methoxy-25-azatetracyclo[18.3.1.1^2,^6.1^1^1,^1^5]hexacosa-1(23),2,4,6(26),20(24),21-hexaene-3,9,17-triol
• Synonyms: Lythranidine

Database IDs

• CAS Number: 70832-04-1
• Beilstein Number: 1555440
• PubChem SID: 162222472
• PubChem CID: 172640
• CHEBI ID: 36284
• Chemspider ID: 7827710
• Wikipedia Title: Lythranidine

CALCULATED PROPERTIES

• Acid pKa: 9.520358
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.55685437
• LogD (pH = 7.4): 1.3980389
• Log P: 3.145961
• Molar Refractivity: 123.2911 cm^3
• Polarizability: 49.507614 Å^3
• Polar Surface Area: 81.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Safety Statements: R