Crotalarine

Catalog Number	ACM53937976
CAS Number	53937-97-6
Synonyms	(12ξ,13ξ)-14,19-Dihydro-12,13-dihydroxy-14-methylcrotalanan-11,15-dione
Molecular Weight	353.4
InChI	InChI=1S/C18H27NO6/c1-5-16(2)14(20)25-12-7-9-19-8-6-11(13(12)19)10-24-15(21)17(3,22)18(16,4)23/h6,12-13,22-23H,5,7-10H2,1-4H3/t12,13-,16,17,18/m1/s1
InChI Key	UWVWNXIKNRJZDC-VKYMYMNISA-N
Melting Point	167-168 °C
Purity	95%+
Complexity	633
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Exact Mass	353.18383758
Heavy Atom Count	25
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	2
Isomeric SMILES	CCC1(C(=O)OC2CCN3[C@@H]2C(=CC3)COC(=O)C(C1(C)O)(C)O)C
Monoisotopic Mass	353.18383758
PhysicalState	Powder
Rotatable Bond Count	1
Topological Polar Surface Area	96.3 Ų

Custom Q&A

What is the chemical formula of (12ξ,13ξ)-14,19-Dihydro-12,13-dihydroxy-14-methylcrotalanan-11,15-dione?

The chemical formula is C18H27NO6.

What is the molecular weight of (12ξ,13ξ)-14,19-Dihydro-12,13-dihydroxy-14-methylcrotalanan-11,15-dione?

The molecular weight is 353.41.

What is the melting point of (12ξ,13ξ)-14,19-Dihydro-12,13-dihydroxy-14-methylcrotalanan-11,15-dione?

The melting point is 167-8°C.

Where has this compound been isolated from?

It has been isolated from Crotalaria burhia.

What type of alkaloid is (12ξ,13ξ)-14,19-Dihydro-12,13-dihydroxy-14-methylcrotalanan-11,15-dione?

It is a pyrrolizidine alkaloid.

What spectroscopy and chemical evidence was used to assign the structure of this compound?

Spectroscopy and chemical evidence were used to assign the structure.

What type of acid is the new acid in this compound?

The new acid is shown to be 2: 3-dihydroxy-4-ethyl-2: 3:4: trimethylglutaric acid.

Who conducted research on (12ξ,13ξ)-14,19-Dihydro-12,13-dihydroxy-14-methylcrotalanan-11,15-dione?

The research was conducted by Rao, Sawhney, Atal in Ind. J. Chern.

What is the predicted boiling point of (12ξ,13ξ)-14,19-Dihydro-12,13-dihydroxy-14-methylcrotalanan-11,15-dione?

The predicted boiling point is 540.4±50.0 °C.

What is the predicted pka value of (12ξ,13ξ)-14,19-Dihydro-12,13-dihydroxy-14-methylcrotalanan-11,15-dione?

The predicted pka value is 12.22±0.60.

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