Ligularidine

Catalog Number	ACM60872631
CAS Number	60872-63-1
Synonyms	(12S,15E)-12-Acetoxy-4-methyl-4,8-secosenecionan-8,11,16-trione
Molecular Weight	407.5
InChI	InChI=1S/C21H29NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,13,17H,8-12H2,1-5H3/b15-6+,16-7-/t13-,17-,21+/m1/s1
InChI Key	ZOIAVVNLMDKOIV-BPYQQJMWSA-N
Purity	95%+
Complexity	754
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	3
Exact Mass	407.19440226
Heavy Atom Count	29
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	0
Isomeric SMILES	C/C=C/1\C[C@H]([C@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)OC(=O)C)C
Monoisotopic Mass	407.19440226
PhysicalState	Powder
Rotatable Bond Count	2
Topological Polar Surface Area	99.2 Ų

Custom Q&A

What is the molecular formula of Ligularidine?

The molecular formula of Ligularidine is C21H29NO7.

What is the molecular weight of Ligularidine?

The molecular weight of Ligularidine is 407.46 g/mol.

What is the boiling point of Ligularidine?

The boiling point of Ligularidine is predicted to be 617.4±55.0 °C.

What is the density of Ligularidine?

The density of Ligularidine is predicted to be 1.21±0.1 g/cm3.

What is the pka value of Ligularidine?

The pka value of Ligularidine is 6.71±0.60.

Where does Ligularidine occur naturally?

Ligularidine is a pyrrolizidine alkaloid that occurs in the roots and aerial parts of Ligularia dentata.

What is the specific rotation of Ligularidine?

Ligularidine has a specific rotation of [o:lD -49.8° when dissolved in EtOH.

In what form does Ligularidine crystallize?

Ligularidine crystallizes into colorless needles when crystallized from EtOH.

What is another name for Ligularidine?

Another name for Ligularidine is Crotaverrine acetate.

How is Ligularidine used in chemical synthesis?

Ligularidine is used in chemical synthesis as a key component in the production of certain compounds due to its unique chemical properties.

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