Catharanthine sulfate

• Catalog Number: ACM70674907
• Product Name: Catharanthine sulfate
• CAS: 70674-90-7
• Category: Heterocyclic Organic Compound
• Synonyms: CATHARANTHINE SULFATE;Catharanthine sulfate, >=98%
• IUPAC Name: Methyl (1R,15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate;sulfuric acid
• Molecular Weight: 434.51
• Molecular Formula: C21H26N2O6S
• Canonical SMILES: CCC1=C[C@H]2C[C@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC.OS(=O)(=O)O
• InChI: InChI=1S/C21H24N2O2.H₂O4S/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18;1-5(2,3)4/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3;(H2,1,2,3,4)/t13-,19+,21-;/m0./s1
• InChI Key: ULBHCCBAHJWZET-GYMDHWDQSA-N
• Appearance: Powder
• Complexity: 684
• Covalently-Bonded Unit Count: 2
• Defined Atom Stereocenter Count: 3
• Exact Mass: 434.15115773
• Heavy Atom Count: 30
• Hydrogen Bond Acceptor Count: 7
• Hydrogen Bond Donor Count: 3
• Isomeric SMILES: CCC1=C[C@H]2C[C@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC.OS(=O)(=O)O
• Monoisotopic Mass: 434.15115773
• Physical State: Powder
• Rotatable Bond Count: 3
• Topological Polar Surface Area: 128 Ų

Custom Q&A

What is the molecular formula of Catharanthine sulfate?

The molecular formula of Catharanthine sulfate is C21H26N2O6S.

What is the molecular weight of Catharanthine sulfate?

The molecular weight of Catharanthine sulfate is 434.5 g/mol.

What is the parent compound of Catharanthine sulfate?

The parent compound of Catharanthine sulfate is CID 5458190 (Catharanthine).

What are the component compounds of Catharanthine sulfate?

The component compounds of Catharanthine sulfate are CID 1118 (Sulfuric Acid) and CID 5458190 (Catharanthine).

What is the IUPAC name of Catharanthine sulfate?

The IUPAC name of Catharanthine sulfate is methyl (1R,15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate;sulfuric acid.

What is the InChI of Catharanthine sulfate?

The InChI of Catharanthine sulfate is InChI=1S/C21H24N2O2.H2O4S/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18;1-5(2,3)4/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3;(H2,1,2,3,4)/t13-,19+,21-;/m0./s1.

What is the InChIKey of Catharanthine sulfate?

The InChIKey of Catharanthine sulfate is ULBHCCBAHJWZET-GYMDHWDQSA-N.

What is the canonical SMILES of Catharanthine sulfate?

The canonical SMILES of Catharanthine sulfate is CCC1=CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC.OS(=O)(=O)O.

What is the isomeric SMILES of Catharanthine sulfate?

The isomeric SMILES of Catharanthine sulfate is CCC1=C[C@H]2C[C@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC.OS(=O)(=O)O.

Is Catharanthine sulfate considered as a canonicalized compound?

Yes, Catharanthine sulfate is considered as a canonicalized compound.