Symphytine

Catalog Number	ACM22571955
CAS Number	22571-95-5
Structure
Synonyms	7-Tiglylretronecine viridiflorate
IUPAC Name	[(7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
Molecular Weight	381.5
Molecular Formula	C20H31NO6
InChI	InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16+,17+,20-/m0/s1
InChI Key	MVWPTZQHBOWRTF-SMLWLWDZSA-N
Purity	95%+
Complexity	640
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	4
Exact Mass	381.21513771
Heavy Atom Count	27
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	2
Isomeric SMILES	C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O
Monoisotopic Mass	381.21513771
PhysicalState	Powder
Rotatable Bond Count	9
Topological Polar Surface Area	96.3 Ų

Custom Q&A

What is the chemical name of symphytine?

The chemical name of symphytine is 2-Butenoic acid, 2-methyl-, (1R,7aR)-7-[[(2S,3S)-2,3-dihydroxy-2-(1-methylethyl)-1-oxobutoxy]methyl]-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl ester, (2E)-.

What is the CAS number of symphytine?

The CAS number of symphytine is 22571-95-5.

What is the molecular formula of symphytine?

The molecular formula of symphytine is C20H31NO6.

What is the molecular weight of symphytine?

The molecular weight of symphytine is 381.46 g/mol.

What is the boiling point of symphytine?

The boiling point of symphytine is around 508.85°C (rough estimate).

What is the density of symphytine?

The density of symphytine is approximately 1.2168 (rough estimate).

What is the refractive index of symphytine?

The refractive index of symphytine is estimated to be 1.5614.

What is the predicted pka value of symphytine?

The predicted pka value of symphytine is 12.59±0.29.

What is the hazard class of symphytine?

The hazard class of symphytine is 6.1(b).

In which plant does symphytine naturally occur?

Symphytine naturally occurs in the roots of Symphytum officinale Linn.

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