methyl 6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate

• ChemBase ID: 103919
• Molecular Formular: C33H40N2O9
• Molecular Mass: 608.6787
• Monoisotopic Mass: 608.27338087
• SMILES: COC1C(CC2CN3CCc4c([nH]c5c4ccc(OC)c5)C3CC2C1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1
• Canonical SMILES: COc1ccc2c(c1)[nH]c1c2CCN2C1CC1C(C2)CC(C(C1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3
• InChIKey: QEVHRUUCFGRFIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate
• IUPAC Traditional name: methyl 6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate
• Synonyms: 11,17-Dimethoxy-18-[(3,4,5-tri-methoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester; RESERPINE

Database IDs

• CAS Number: 50-55-5
• EC Number: 200-047-9
• PubChem SID: 162091401
• PubChem CID: 5052

CALCULATED PROPERTIES

• Acid pKa: 16.290113
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.7332709
• LogD (pH = 7.4): 3.2777264
• Log P: 3.531496
• Molar Refractivity: 161.4185 cm^3
• Polarizability: 64.298744 Å^3
• Polar Surface Area: 117.78 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 87 °C; 87°C
• Vapor Pressure: approximately 1 x 10-12 mm Hg at 25 °C.

Safety Information

• Storage Condition: 2-8°C, Protect from light
• RTECS: ZG0350000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3077
• Hazard Class: 9
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:22-45-58
• Safety Statements: S:28-36/37/39-45-53-61
• Emergency Response Guidebook(ERG) Number: 171