Beiwutine

Catalog Number	ACM76918939-1
CAS Number	76918-93-9
Structure
Synonyms	10-Hydroxy mesaconitine
Molecular Weight	647.71
Molecular Formula	C33H45NO12
Canonical SMILES	O[C@]([C@H](C1([H])OC(C2=CC=CC=C2)=O)[C@@]3([C@H]4O)OC(C)=O)(C[C@@]1([C@H]4OC)O)C(C(N5C)C3[C@@H]6OC)([C@H](C[C@H]7O)OC)[C@@]6([H])[C@@]7(C5)COC
InChI	InChI=1S/C33H45NO12/c1-16(35)46-33-20-21(43-5)22-29(15-41-3)14-34(2)24(20)32(22,19(42-4)12-18(29)36)31(40)13-30(39,27(44-6)25(33)37)26(23(31)33)45-28(38)17-10-8-7-9-11-17/h7-11,18-27,36-37,39-40H,12-15H2,1-6H3/t18-,19+,20+,21+,22-,23+,24,25+,26-,27+,29+,30-,31+,32-,33+/m1/s1
InChI Key	GPTAWZLFSGYZGC-JDMPSTDXSA-N
Purity	98%+
Appearance	White to off-white solid
Storage	4 °C, Protect from light In solvent: -80 °C, 6 months; -20 °C, 1 month (Protect from light)
Complexity	1250
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	14
Exact Mass	647.29417587
Heavy Atom Count	46
Hydrogen Bond Acceptor Count	13
Hydrogen Bond Donor Count	4
Isomeric SMILES	CC(=O)O[C@@]12[C@H]3[C@@H]([C@@H]4[C@@]5(CN(C3[C@]4([C@H](C[C@H]5O)OC)[C@]6([C@@H]1[C@H]([C@](C6)([C@H]([C@@H]2O)OC)O)OC(=O)C7=CC=CC=C7)O)C)COC)OC
Monoisotopic Mass	647.29417587
PhysicalState	Powder
Rotatable Bond Count	10
Topological Polar Surface Area	174 Ų

Custom Q&A

What is the chemical formula of Beiwutine?

The chemical formula of Beiwutine is C33H45NO12.

What is the molecular weight of Beiwutine?

The molecular weight of Beiwutine is 647.71 g/mol.

What is the boiling point of Beiwutine?

The predicted boiling point of Beiwutine is 737.3 ± 60.0 °C.

What is the density of Beiwutine?

The predicted density of Beiwutine is 1.44 ± 0.1 g/cm3.

What is the pka value of Beiwutine?

The predicted pka value of Beiwutine is 11.45 ± 0.70.

For what purpose can Beiwutine be used?

Beiwutine can be used to detect anti-inflammatory targets in human umbilical vein endothelial cells and as a chemical marker for classifying aconite herbs using chromatography.

How is Beiwutine classified according to ChEBI?

Beiwutine is classified as a benzoate ester according to ChEBI.

What are some synonyms for Beiwutine?

Some synonyms for Beiwutine include 10-Hydroxymesaconitine, N-Deethyl-N-methylaconifine, and Aconitane-3,8,10,13,14,15-hexol, among others.

What is the CAS number of Beiwutine?

The CAS number of Beiwutine is 76918-93-9.

Can Beiwutine be used in pharmaceutical applications?

Yes, Beiwutine can be used in pharmaceutical applications as it has properties that can be used to detect anti-inflammatory targets and classify herbal compounds.

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