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2624-03-5

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Basic Information
CAS No.: 2624-03-5
Name: ERGOSINE MONOMETHANESULFONATE
Molecular Structure:
Molecular Structure of 2624-03-5 (ERGOSINE MONOMETHANESULFONATE)
Formula: C30H37N5O5•CH4O3S
Molecular Weight: 643.83
Synonyms: ERGOTAMAN-3′,6′,18-TRIONE, 12′-HYDROXY-2′-METHYL-5′-(2-METHYLPROPYL)-, (5′-α)-, MONOMETHANESULFONATE (salt);α-ERGOSINE METHANESULFONATE;Ergotaman-3,6,18-trione, 12-hydroxy-2-methyl-5-(2-methylpropyl)-, (5-alpha)-, monomethanesulfonate (salt);Ergosine methanesulfonate;
Density: g/cm3
Boiling Point: 861.4°Cat760mmHg
Flash Point: 474.7°C
Safety: Poison by intraperitoneal route. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx and SOx.
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Chemistry

Empirical Formula: C31H41N5O8S
Molecular Weight: 643.7509g/mol 
Structure of Ergosine monomethanesulfonate (CAS NO.2624-03-5):

Flash Point: 474.7 °C
Enthalpy of Vaporization: 131.16 kJ/mol
Boiling Point: 861.4 °C at 760 mmHg
Vapour Pressure: 1.24E-31 mmHg at 25°C 
Canonical SMILES: CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O.CS(=O)(=O)O
Isomeric SMILES: CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@
H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O.CS(=O)(=O)O
InChI: InChI=1S/C30H37N5O5.CH4O3S/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,
40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18;1-5(2,3)4/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36);1H3,(H,2,3,4)/t18-,22-,23+,24+,29-,30+;/m1./s1
InChIKey: ZXYJWXZEYMJKGE-NRUQAJJTSA-N

Toxicity Data With Reference

1.    

ipr-mus LD50:206 mg/kg

     BAXXDU    British UK Patent Application. (U.S. Patent Office, Science Library, 2021 Jefferson Davis Highway, Arlington, VA 22202) #2025960 .

Safety Profile

Poison by intraperitoneal route. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx and SOx.

Specification

  Ergosine monomethanesulfonate , its cas register number is 2624-03-5. It also can be called Ergosine methanesulfonate ;
Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-, (5'-alpha)-, monomethanesulfonate (salt) .