Brucine sulfate heptahydrate

Catalog Number	ACM60583393
CAS Number	60583-39-3
Structure
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
Molecular Weight	1013.11
Molecular Formula	C46H68N4O19S
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
Purity	98%
Solubility	Soluble in hot water
Appearance	Off-white crystalline powder
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
PhysicalState	Solid
Rotatable Bond Count	4
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.

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