Ajacine

Catalog Number	ACM509171
CAS Number	509-17-1
Synonyms	4-[[[2-(Acetylamino)benzoyl]oxy]methyl]-20-ethyl-1α,6β,14α,16β-tetramethoxyaconitane-7,8-diol
Molecular Weight	628.8
InChI	InChI=1S/C34H48N2O9/c1-7-36-16-31(17-45-29(38)19-10-8-9-11-22(19)35-18(2)37)13-12-24(42-4)33-21-14-20-23(41-3)15-32(39,25(21)26(20)43-5)34(40,30(33)36)28(44-6)27(31)33/h8-11,20-21,23-28,30,39-40H,7,12-17H2,1-6H3,(H,35,37)/t20-,21-,23+,24+,25-,26+,27-,28+,30+,31+,32-,33+,34-/m1/s1
InChI Key	NUXFDCYXMLVOFU-AYBRVATOSA-N
Melting Point	154 °C
Purity	95%+
Complexity	1190
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	13
Exact Mass	628.33598111
Heavy Atom Count	45
Hydrogen Bond Acceptor Count	10
Hydrogen Bond Donor Count	3
Isomeric SMILES	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)C
Monoisotopic Mass	628.33598111
PhysicalState	Powder
Rotatable Bond Count	10
Topological Polar Surface Area	136 Ų

Custom Q&A

What is the chemical name of ajacine?

The chemical name of ajacine is 4-[[[2-(Acetylamino)benzoyl]oxy]methyl]-20-ethyl-1α,6β,14α,16β-tetramethoxyaconitane-7,8-diol.

What is the CAS number for ajacine?

The CAS number for ajacine is 509-17-1.

What is the molecular formula of ajacine?

The molecular formula of ajacine is C34H48N2O9.

What is the molecular weight of ajacine?

The molecular weight of ajacine is 628.75 g/mol.

What is the melting point of ajacine?

The melting point of ajacine is 154°C.

What is the optical rotation of ajacine in different solvents?

The optical rotation of ajacine is +49.5° in absolute alcohol and +53° in chloroform.

What are the synonyms for ajacine?

The synonyms for ajacine are 4-[[[2-(Acetylamino)benzoyl]oxy]methyl]-20-ethyl-1α,6β,14α,16β-tetramethoxyaconitane-7,8-diol and Aconitane-7,8-diol, 4-[[[2-(acetylamino)benzoyl]oxy]methyl]-20-ethyl-1,6,14,16-tetramethoxy-, (1α,6β,14α,16β)-.

How many methoxy groups are present in the chemical structure of ajacine?

There are four methoxy groups present in the chemical structure of ajacine.

What is the stereochemistry of ajacine?

The stereochemistry of ajacine is 1α,6β,14α,16β.

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