Ergotamin
AlkaPlorer ID: AK008906
Synonym: None
IUPAC Name: None
Structure
SMILES: C[C@@]1(NC(=O)[C@]2([H])/C=C3/C4=CC=CC5=C4C(=CN5[H])C[C@@]3([H])N([CH3])C2)O[C@]2(O)N(C1=O)[C@@](C1=CC=CC=C1)([H])C(=O)N1CCC[C@]21[H]
InChI: InChI=1S/C32H33N5O5/c1-31(30(40)37-27(18-8-4-3-5-9-18)29(39)36-13-7-12-25(36)32(37,41)42-31)34-28(38)20-14-22-21-10-6-11-23-26(21)19(16-33-23)15-24(22)35(2)17-20/h3-6,8-11,14,16,20,24-25,27,33,41H,7,12-13,15,17H2,1-2H3,(H,34,38)/t20-,24-,25-,27-,31-,32+/m1/s1
InChIKey: XYNSMIOUQSNNNW-OAGPGQOBSA-N
Reference
data_source: manually
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
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Properties Information
Molecule Weight: 567.6460000000001
TPSA？: 118.21
MolLogP？: 2.120799999999999
Number of H-Donors: 3
Number of H-Acceptors: 6
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
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