(1S,8S,10S,11S,12S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-one

• ChemBase ID: 305039
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c1(c(c2c(cc1)[C@@H]1C[C@]34[C@]2(CC(=O)[C@@H]([C@]3(O1)OC)OC)CCN4C)OC)OC
• Canonical SMILES: CO[C@H]1C(=O)C[C@@]23[C@@]4([C@]1(OC)O[C@@H](C4)c1c3c(OC)c(cc1)OC)N(C)CC2
• InChI: InChI=1S/C21H27NO6/c1-22-9-8-19-10-13(23)18(26-4)21(27-5)20(19,22)11-15(28-21)12-6-7-14(24-2)17(25-3)16(12)19/h6-7,15,18H,8-11H2,1-5H3/t15-,18-,19-,20-,21+/m0/s1
• InChIKey: UTTZNWQGZHNUIG-DXUGQKIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,8S,10S,11S,12S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.1^8,^1^1.0^1,^1^0.0^2,^7]octadeca-2(7),3,5-trien-13-one
• IUPAC Traditional name: (1S,8S,10S,11S,12S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.1^8,^1^1.0^1,^1^0.0^2,^7]octadeca-2(7),3,5-trien-13-one
• Synonyms: Epistephamiersine

Database IDs

• CAS Number: 52389-15-8

CALCULATED PROPERTIES

• Acid pKa: 15.812957
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.04767534
• LogD (pH = 7.4): 1.4593805
• Log P: 1.6268632
• Molar Refractivity: 101.0806 cm^3
• Polarizability: 40.105804 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder