(1R,8S,10S)-8-hydroxy-3,4,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-11-one

• ChemBase ID: 305139
• Molecular Formular: C20H25NO5
• Molecular Mass: 359.4162
• Monoisotopic Mass: 359.17327291
• SMILES: c1(c(c2c(cc1)[C@H](C[C@]13[C@]2(CC=C(C1=O)OC)CCN3C)O)OC)OC
• Canonical SMILES: COC1=CC[C@@]23[C@](C1=O)(C[C@@H](c1c3c(OC)c(cc1)OC)O)N(C)CC2
• InChI: InChI=1S/C20H25NO5/c1-21-10-9-19-8-7-15(25-3)18(23)20(19,21)11-13(22)12-5-6-14(24-2)17(26-4)16(12)19/h5-7,13,22H,8-11H2,1-4H3/t13-,19+,20+/m0/s1
• InChIKey: WOJRBUGBSKAUMI-CJMONDIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,8S,10S)-8-hydroxy-3,4,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5,12-tetraen-11-one
• IUPAC Traditional name: (1R,8S,10S)-8-hydroxy-3,4,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5,12-tetraen-11-one
• Synonyms: Prometaphanine

Database IDs

• CAS Number: 6858-85-1

CALCULATED PROPERTIES

• Acid pKa: 14.311261
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.06288899
• LogD (pH = 7.4): 1.1878873
• Log P: 1.2625804
• Molar Refractivity: 98.785 cm^3
• Polarizability: 37.95553 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder