methyl (17R,18R,19S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-19-carboxylate

• ChemBase ID: 301932
• Molecular Formular: C33H40N2O9
• Molecular Mass: 608.6787
• Monoisotopic Mass: 608.27338087
• SMILES: COc1ccc2c(c1)[nH]c1c2CCN2C1CC1[C@@H]([C@H]([C@@H](CC1C2)OC(=O)c1cc(c(c(c1)OC)OC)OC)OC)C(=O)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c1c2CCN2C1CC1C(C2)C[C@H]([C@@H]([C@H]1C(=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/t18?,22?,24?,27-,28+,31+/m1/s1
• InChIKey: QEVHRUUCFGRFIF-HFZYZIGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (17R,18R,19S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-2(10),4,6,8-tetraene-19-carboxylate
• IUPAC Traditional name: methyl (17R,18R,19S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-2(10),4,6,8-tetraene-19-carboxylate
• Synonyms: Reserpine; 利血平

Database IDs

• CAS Number: 50-55-5
• EC Number: 200-047-9
• MDL Number: MFCD00005091
• Beilstein Number: 102014
• Merck Index: 148145

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: ca 265°C
• Optical Rotation: -122 (c=1 in chloroform)

Safety Information

• RTECS: ZG0350000
• European Hazard Symbols: Toxic (T)
• Risk Statements: 61-22-40
• Safety Statements: 53-20-36/37-45
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H301-H360-H351
• GHS Precautionary statements: P281-P301+P310-P321-P308+P313-P405-P501A

Product Information

• Purity: 99%