bis((1R,11S,18S,20R,21R,22S)-12-oxa-8,17-diazaheptacyclo[15.5.2.01,18.02,7.08,22.011,21.015,20]tetracosa-2,4,6,14-tetraen-9-one); sulfuric acid

• ChemBase ID: 155228
• Molecular Formular: C42H46N4O8S
• Molecular Mass: 766.90164
• Monoisotopic Mass: 766.30363545
• SMILES: c1ccc2c(c1)[C@]13CCN4[C@H]1C[C@@H]1[C@@H]5[C@@H]3N2C(=O)C[C@@H]5OCC=C1C4.c1ccc2c(c1)[C@]13CCN4[C@H]1C[C@@H]1[C@@H]5[C@@H]3N2C(=O)C[C@@H]5OCC=C1C4.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CCN([C@H]1C4)C3.O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[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-ZNUXJMJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((1R,11S,18S,20R,21R,22S)-12-oxa-8,17-diazaheptacyclo[15.5.2.0^1,^1^8.0^2,^7.0^8,^2^2.0^1^1,^2^1.0^1^5,^2^0]tetracosa-2,4,6,14-tetraen-9-one); sulfuric acid
• IUPAC Traditional name: bis(strychnine); sulfuric acid
• Synonyms: Strychnine hemisulfate salt

Database IDs

• CAS Number: 60-41-3
• EC Number: 200-477-7
• MDL Number: MFCD00068328
• PubChem SID: 162249366
• PubChem CID: 22833295

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

Safety Information

• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 1692
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 26/28-50/53
• Safety Statements: 13-28-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H330-H410
• GHS Precautionary statements: P260-P264-P273-P284-P301 + P310-P310
• RID/ADR: UN 1692 6.1/PG 1

Product Information

• Linear Formula: C21H22N2O2 · 1/2H2SO4

DETAILS

Sigma Aldrich - S7001

Biochem/physiol Actions
Convulsant; glycine receptor antagonist not associated with the NMDA receptor.