(2R,3R,4S,6R,7S,8R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,7,8,16-tetrol
Basic information
- CAS
80665-72-1- Standard SMILES
CCN1C[C@]2(COC)CCC(O)C34C1C(C(OC)[C@@H]32)[C@]1(O)[C@@H]2[C@H]4CC([C@@H](OC)[C@@H]1O)[C@@H]2O- InChIKey
FPECZWKKKKZPPP-YEPNDZOOSA-N- Molecular formula
- C24H39NO7
- Average molar mass
- 453.6 g/mol
- Monoisotopic mass
- 453.27265258
Overview
Fuziline has been reported in Delphinium pyramidale and Aconitum napellus with data available.
Names & identifiers
- Preferred name
- (2R,3R,4S,6R,7S,8R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,7,8,16-tetrol
- IUPAC
- (2R,3R,4S,6R,7S,8R,13S,17R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,7,8,16-tetrol
- English name
- Aconitane-1,8,14,15-tetrol, 20-ethyl-6,16-dimethoxy-4-(methoxymethyl)- , (1alpha,6alpha,14alpha,15alpha,16beta)-
- Molecular formula
- C24H39NO7
- Molecular weight
- 453.57
Names & synonyms
Fuziline80665-72-1DTXSID601001403(2R,3R,4S,6R,7S,8R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,7,8,16-tetrol20-Ethyl-6,16-dimethoxy-4-(methoxymethyl)aconitane-1,8,14,15-tetrol(13xi,17xi)-20-Ethyl-6,16beta-dimethoxy-4-(methoxymethyl)aconitane-1,8,14beta,15alpha-tetrolSenbusine CFuziline-RM15-Epinagarine15-HydroxyneolineFuziline (Standard)15-α-hydroxyneoline
Show more names
Fuziline, 10 mM in DMSOAconitane-1,8,14,15-tetrol, 20-ethyl-6,16-dimethoxy-4-(methoxymethyl)- ,Aconitane-1,8,14,15-tetrol, 20-ethyl-6,16-dimethoxy-4-(methoxymethyl)-, (1α,6α,14α,15α,16β)-Aconitane-1,8,14,15-tetrol, 20-ethyl-6,16-dimethoxy-4-(methoxymethyl)- , (1alpha,6alpha,14alpha,15alpha,16beta)-
Properties
Computed structural properties
- XLogP
- -1
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 783
Physicochemical properties
- Melting point
- 206 · 206-207℃
- Boiling point
- 596.9 · 596.9±50.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3 (20 ºC 760 Torr)
- solubility
- Chloroform: soluble; DMSO: soluble
- form
- A crystalline solid
- pka
- 12.78 · 12.78±0.70(Predicted)
- color
- White to off-white
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 300 · H300-H330
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501-P260-P271-P284-P304+P340-P310-P320-P403+P233-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H300+H330 (50%): Fatal if swallowed or if inhaled [Danger Acute toxicity, oral; acute toxicity, inhalation]
P260, P264, P270, P271, P284, P301+P316, P304+P340, P316, P320, P321, P330, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 2 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H300-H330
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501-P260-P271-P284-P304+P340-P310-P320-P403+P233-P405-P501
Chemistry & industry
Applications
UsesFuziline is a drug used as an analyte or reagent for research on the cardiovascular system and therapeutic use.
Additional notes
DefinitionChEBI: Fuziline is a diterpene alkaloid. It is functionally related to an aconitane.
Suppliers
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Related reactions
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Compound notes
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