Basic information
- CAS
7288-61-1- Standard SMILES
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C)(NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)C(=O)N12- InChIKey
XWMMZDZUHSYSPU-ZADNKJPOSA-N- Molecular formula
- C30H39N5O5
- Average molar mass
- 549.7 g/mol
- Monoisotopic mass
- 549.29511936
Overview
Dhesn is an ergoline alkaloid.
Names & identifiers
- Preferred name
- 9,10-Dihydroergosine
- IUPAC
- (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
- English name
- 9,10-dihydroergosine
- Molecular formula
- C30H39N5O5
- Molecular weight
- 549.66
Names & synonyms
DHESN9,10-Dihydroergosine7288-61-15V68W0Y9VC9,10-Dihydroergosine methane sulfonate(6aR,9R,10aR)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamideErgotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-, (5'alpha,10alpha)-(6aR,9R,10aR)-N-((1S,2S,4R,7S)-2-hydroxy-4-methyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo(7.3.0.02,6)dodecan-4-yl)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo(4,3-fg)quinoline-9-carboxamideRefChem:107504806-444-9UNII-5V68W0Y9VCDTXSID00993665
Show more names
DihydroergosineDihydro Ergotamine Impurity 39,10α-Dihydro-12'-hydroxy-2'-methyl-5'α-(2-methylpropyl)ergotaman-3',6',8'-trioneErgotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-, (5'α,10α)-(6aR,9R,10aR)-N-[(2R,5S,10aS,10bS)-10b-hydroxy-2-methyl-5-(1-methylethyl)-3,6-dioxooctahydro-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide (dihydroergosine),
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 1,090
Physicochemical properties
- Melting point
- 212 °C · 212 °C (decomp)
- Boiling point
- 846.9 · 846.9±65.0 °C(Predicted)
- Density
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- pka
- 9.65 · 9.65±0.60(Predicted)
- FDA UNII
- 5 V68W0Y9VC · 5V68W0Y9VC
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Warning
- Hazard statements
- 302 · H302-H362-H332-H361-H312
- Precautionary statements
- 201 · P201-P260-P263-P264-P270-P308+P313-P201-P202-P281-P308+P313-P405-P501-P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P260, P261, P263, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS08
- Hazard statements
- H302-H362-H332-H361-H312
- Precautionary statements
- P201-P260-P263-P264-P270-P308+P313-P201-P202-P281-P308+P313-P405-P501-P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312
Chemistry & industry
Applications
UsesDihydroergosine is the principal toxic alkaloid produced by sorghum ergot (Claviceps africana).
Suppliers1 total
常州非凡医药科技有限公司0519-82111935 15195055733 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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