Brucine sulfate heptahydrate

• CAS: 60583-39-3
• Catalog Number: ACM60583393
• Category: Other Products
• Molecular Weight: 1013.11
• Molecular Formula: C46H68N4O19S
• Synonyms: Brucine sulfate
• IUPAC Name: (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-Dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;sulfuric acid;heptahydrate
• Canonical SMILES: COC1=C(C=C2C(=C1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6C5)OC.COC1=C(C=C2C(=C1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6C5)OC.O.O.O.O.O.O.O.OS(=O)(=O)O
• InChI: InChI=1S/2C23H26N2O4.H₂O4S.7H₂O/c2*1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18;1-5(2,3)4;;;;;;;/h2*3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;(H2,1,2,3,4);7*1H2/t2*13-,18-,19-,21-,22-,23+;;;;;;;;/m00......../s1
• InChI Key: PPJIVFYMRNHHTJ-JYGVWXPPSA-N
• Boiling Point: 633.7ºC at 760 mmHg
• Melting Point: 180 °C
• Flash Point: 337.1 °C
• Solubility: Soluble in hot water
• Appearance: Off-white crystalline powder
• Active Content: 95%
• Complexity: 866
• Covalently-Bonded Unit Count: 10
• Defined Atom Stereocenter Count: 12
• Exact Mass: 1012.41984713
• Heavy Atom Count: 70
• Hydrogen Bond Acceptor Count: 21
• Hydrogen Bond Donor Count: 9
• Isomeric SMILES: COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC.COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC.O.O.O.O.O.O.O.OS(=O)(=O)O
• Monoisotopic Mass: 1012.41984713
• Physical State: Solid
• Rotatable Bond Count: 4
• Safety Description: S13-S45-S61
• Topological Polar Surface Area: 193 Ų

Custom Q&A

What is the chemical formula of Brucine sulfate heptahydrate?

The chemical formula of Brucine sulfate heptahydrate is C46H68N4O19S.

What is the molecular weight of Brucine sulfate heptahydrate?

The molecular weight of Brucine sulfate heptahydrate is 1013.11 g/mol.

What is the melting point of Brucine sulfate heptahydrate?

The melting point of Brucine sulfate heptahydrate is 180°C.

Is Brucine sulfate heptahydrate stable or unstable?

Brucine sulfate heptahydrate is stable and incompatible with strong oxidizing agents.

What are the risk statements associated with Brucine sulfate heptahydrate?

The risk statements associated with Brucine sulfate heptahydrate are 26/28-52/53.

What are the safety statements for handling Brucine sulfate heptahydrate?

The safety statements for handling Brucine sulfate heptahydrate are 13-45.

What is the appearance of Brucine sulfate heptahydrate?

Brucine sulfate heptahydrate is a white crystalline powder.

What are some synonyms of Brucine sulfate heptahydrate?

Some synonyms of Brucine sulfate heptahydrate include 10,11-DIMETHOXYSTRYCHNINE SULFATE, HEPTAHYDRATE and BRUCINE SULFATE.