2,3-Dihydroxybutanedioic acid--2-(6-ethylergolin-8-yl)ethanimidic acid (1/1)

HCID 3051685

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 67658-42-8
Standard SMILES: CCN1C[C@H](CC(N)=O)CC2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: AIDLZXIROZMUHT-FJZFASHUSA-N
Molecular formula: C22H29N3O7
Average molar mass: 447.5 g/mol
Monoisotopic mass: 447.20055027

Names & identifiers

Preferred name: 2,3-Dihydroxybutanedioic acid--2-(6-ethylergolin-8-yl)ethanimidic acid (1/1)
IUPAC: 2-[(6aR,9S)-7-ethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid

Names & synonyms

DTXSID509870192,3-Dihydroxybutanedioic acid--2-(6-ethylergolin-8-yl)ethanimidic acid (1/1)(2R,3R)-2,3-Dihydroxybutanedioic acid--[(10xi)-6-ethylergolin-8beta-yl]ethanimidic acid (1/1)

Database identifiers

CAS: 67658-42-8
PubChem CID: 3051685
DTXSID: DTXSID50987019

Properties

Computed structural properties

Topological polar surface area: 177 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 8
Rotatable bonds: 6
Heavy atoms: 32
Formal charge: 0
Complexity: 574

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…