(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-tetraene-11,16-dione

• ChemBase ID: 305124
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c1(c(c2c(cc1)[C@H](C[C@]13[C@]2(CC=C(C1=O)OC)CC(=O)N3C)O)OC)OC
• Canonical SMILES: COC1=CC[C@@]23[C@](C1=O)(C[C@@H](c1c3c(OC)c(cc1)OC)O)N(C)C(=O)C2
• InChI: InChI=1S/C20H23NO6/c1-21-15(23)10-19-8-7-14(26-3)18(24)20(19,21)9-12(22)11-5-6-13(25-2)17(27-4)16(11)19/h5-7,12,22H,8-10H2,1-4H3/t12-,19+,20+/m0/s1
• InChIKey: ZLACZJGCNXVIAX-NXXCRTJYSA-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-tetraene-11,16-dione
• 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-tetraene-11,16-dione
• Synonyms: 16-Oxoprometaphanine

Database IDs

• CAS Number: 58738-31-1

CALCULATED PROPERTIES

• Acid pKa: 14.309861
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.31067994
• LogD (pH = 7.4): 0.31068012
• Log P: 0.31068018
• Molar Refractivity: 98.4105 cm^3
• Polarizability: 37.684856 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.0