Basic information
- CAS
24381-56-4- Standard SMILES
CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)[C@H](O)[C@@H](O)C(=O)O- InChIKey
NMTWKEWYQXZGCI-LYOWLMOVSA-N- Molecular formula
- C37H41N5O11
- Average molar mass
- 731.7 g/mol
- Monoisotopic mass
- 731.28025714
Names & identifiers
- Preferred name
- Ergotamine, tartrate
- IUPAC
- (6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid
Names & synonyms
24381-56-4Ergotamine, tartrateErgotamine, tartrate (1:1) saltDTXSID60947245(2R,3R)-2,3-Dihydroxybutanedioic acid--N-[(2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-methyl-9,10-didehydroergoline-8beta-carboximidic acid (1/1)2,3-Dihydroxybutanedioic acid--N-(5-benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-6-methyl-9,10-didehydroergoline-8-carboximidic acid (1/1)
Database identifiers
- CAS
24381-56-4、379-79-3- PubChem CID
- 32350
- DTXSID
DTXSID60947245- EC Number
- 687-700-5
Properties
Computed structural properties
- Topological polar surface area
- 233 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 7
- Heavy atoms
- 53
- Formal charge
- 0
- Complexity
- 1,350
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
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P203, P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P318, P320, P321, P330, P361+P364, P403+P233, 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. 3 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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