(1R,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one hydrochloride

• ChemBase ID: 119466
• Molecular Formular: C19H24ClNO4
• Molecular Mass: 365.85116
• Monoisotopic Mass: 365.13938593
• SMILES: [C@@]123[C@H](C=C(C(=O)C2)OC)C(N(CC3)C)Cc2c1c(c(cc2)OC)O.Cl
• Canonical SMILES: COC1=C[C@@H]2C3Cc4c([C@@]2(CC1=O)CCN3C)c(O)c(cc4)OC.Cl
• InChI: InChI=1S/C19H23NO4.ClH/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19;/h4-5,9,12-13,22H,6-8,10H2,1-3H3;1H/t12-,13?,19-;/m1./s1
• InChIKey: YMEVIMJAUHZFMW-PBVULDDXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5,11-tetraen-13-one hydrochloride
• IUPAC Traditional name: (1R,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5,11-tetraen-13-one hydrochloride
• Synonyms: (4bR,9S)-4-hydroxy-3,7-dimethoxy-11-methyl-9,10-dihydro-5H-9,4b-(epiminoethano)phenanthren-6(8aH)-one hydrochloride

Database IDs

• PubChem SID: 162108065
• PubChem CID: 51051783

CALCULATED PROPERTIES

• Acid pKa: 9.832212
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1205362
• LogD (pH = 7.4): 0.6472067
• Log P: 1.4476779
• Molar Refractivity: 92.9974 cm^3
• Polarizability: 35.338394 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl