(10S)-3,4,5-trimethoxy-14-[4-(2-methoxyphenyl)piperazin-1-yl]-10-(methylamino)tricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one

• ChemBase ID: 194888
• Molecular Formular: C31H37N3O5
• Molecular Mass: 531.64258
• Monoisotopic Mass: 531.2733213
• SMILES: c12c(cc(=O)c(cc2)N2CCN(c3c(OC)cccc3)CC2)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)N1CCN(CC1)c1ccccc1OC)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C31H37N3O5/c1-32-23-12-10-20-18-28(37-3)30(38-4)31(39-5)29(20)21-11-13-24(26(35)19-22(21)23)33-14-16-34(17-15-33)25-8-6-7-9-27(25)36-2/h6-9,11,13,18-19,23,32H,10,12,14-17H2,1-5H3/t23-/m0/s1
• InChIKey: PATQVDXEEHNQRS-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S)-3,4,5-trimethoxy-14-[4-(2-methoxyphenyl)piperazin-1-yl]-10-(methylamino)tricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one
• IUPAC Traditional name: (10S)-3,4,5-trimethoxy-14-[4-(2-methoxyphenyl)piperazin-1-yl]-10-(methylamino)tricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one

Database IDs

• PubChem SID: 164250798
• PubChem CID: 1427179

CALCULATED PROPERTIES

• Acid pKa: 17.0762
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.52160114
• LogD (pH = 7.4): 1.4700981
• Log P: 3.721911
• Molar Refractivity: 156.6938 cm^3
• Polarizability: 58.579502 Å^3
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds