bis((1R,18S,20R,21R)-12-oxa-8,17-diazaheptacyclo[15.5.2.0^{1,18}.0^{2,7}.0^{8,22}.0^{11,21}.0^{15,20}]tetracosa-2,4,6,14-tetraen-9-one); sulfuric acid

• ChemBase ID: 107499
• Molecular Formular: C42H46N4O8S
• Molecular Mass: 766.90164
• Monoisotopic Mass: 766.30363545
• SMILES: OS(=O)(=O)O.O=C1CC2OCC=C3CN4CC[C@@]56[C@@H]4C[C@@H]3[C@@H]2C5N1c1ccccc61.O=C1CC2OCC=C3CN4CC[C@@]56[C@@H]4C[C@@H]3[C@@H]2C5N1c1ccccc61
• Canonical SMILES: OS(=O)(=O)O.O=C1CC2OCC=C3[C@H]4[C@@H]2C2N1c1ccccc1[C@]12CCN([C@H]1C4)C3.O=C1CC2OCC=C3[C@H]4[C@@H]2C2N1c1ccccc1[C@]12CCN([C@H]1C4)C3
• InChI: InChI=1S/2C21H22N2O2.H2O4S/c2*24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21;1-5(2,3)4/h2*1-5,13,16-17,19-20H,6-11H2;(H2,1,2,3,4)/t2*13-,16?,17-,19-,20?,21+;/m00./s1
• InChIKey: GOOCRIHPADOQAS-UESGLFQPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((1R,18S,20R,21R)-12-oxa-8,17-diazaheptacyclo[15.5.2.0^{1,18}.0^{2,7}.0^{8,22}.0^{11,21}.0^{15,20}]tetracosa-2,4,6,14-tetraen-9-one); sulfuric acid
• IUPAC Traditional name: bis(strychnine); sulfuric acid
• Synonyms: STRYCHNINE SULFATE

Database IDs

• CAS Number: 60-41-3
• EC Number: 200-477-7
• PubChem SID: 162093219
• PubChem CID: 6065

CALCULATED PROPERTIES

• Acid pKa: 17.239744
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.3889952
• LogD (pH = 7.4): -0.9426339
• Log P: 0.92652136
• Molar Refractivity: 94.5077 cm^3
• Polarizability: 36.747986 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 200°C

Safety Information

• RTECS: WL2550000
• European Hazard Symbols: Highly toxic (T+)
• Risk Statements: R:28
• Safety Statements: S:28-29-36/37/39-45

DETAILS

MP Biomedicals - 05203986

MP Biomedicals Rare Chemical collection