(1R,16Z,17R,19S)-3,4,6-trimethoxy-16-(2-methoxyethylidene)-10-oxa-8,14-diazahexacyclo[11.6.1.01,9.02,7.012,17.014,19]icosa-2,4,6,8-tetraene

• ChemBase ID: 305193
• Molecular Formular: C23H28N2O5
• Molecular Mass: 412.47882
• Monoisotopic Mass: 412.19982201
• SMILES: c1(cc(c2c(c1OC)[C@@]13C(=N2)OCC2[C@H]4C[C@@H]1N(C2C3)C/C/4=C\COC)OC)OC
• Canonical SMILES: COC/C=C/1\CN2C3C4[C@H]1C[C@H]2[C@]1(C3)C(=Nc2c1c(OC)c(OC)cc2OC)OC4
• InChI: InChI=1S/C23H28N2O5/c1-26-6-5-12-10-25-15-9-23-18(25)7-13(12)14(15)11-30-22(23)24-20-16(27-2)8-17(28-3)21(29-4)19(20)23/h5,8,13-15,18H,6-7,9-11H2,1-4H3/b12-5+/t13-,14?,15?,18-,23-/m0/s1
• InChIKey: RIMDDIPKIZTBHU-ZWAKIJDKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,16Z,17R,19S)-3,4,6-trimethoxy-16-(2-methoxyethylidene)-10-oxa-8,14-diazahexacyclo[11.6.1.0^1,^9.0^2,^7.0^1^2,^1^7.0^1^4,^1^9]icosa-2,4,6,8-tetraene
• IUPAC Traditional name: (1R,16Z,17R,19S)-3,4,6-trimethoxy-16-(2-methoxyethylidene)-10-oxa-8,14-diazahexacyclo[11.6.1.0^1,^9.0^2,^7.0^1^2,^1^7.0^1^4,^1^9]icosa-2,4,6,8-tetraene
• Synonyms: Gardneramine

Database IDs

• CAS Number: 34274-91-4

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.2215759
• LogD (pH = 7.4): 0.5379326
• Log P: 1.608849
• Molar Refractivity: 114.0373 cm^3
• Polarizability: 43.41514 Å^3
• Polar Surface Area: 61.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder