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Ergotamine Tartrate
CAS: 379-79-3 | C37H41N5O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
379-79-3
Molecular Formula:
C37H41N5O11
Molecular Mass:
731.76 g/mol
Names and Synonyms:
Ergotamine Tartrate
Ergotaman-3′,6′,18-trione, 12′-hydroxy-2′-methyl-5′-(phenylmethyl)-, (5α)-, (2R,3R)-2,3-dihydroxybutanedioate (2:1)
Ergotamine tartrate
Ergotamine, tartrate (2:1) (salt)
Ergotaman-3′,6′,18-trione, 12′-hydroxy-2′-methyl-5′-(phenylmethyl)-, (5′α)-, [R-(R*,R*)]-2,3-dihydroxybutanedioate (2:1) (salt)
Ergotaman-3′,6′,18-trione, 12′-hydroxy-2′-methyl-5′-(phenylmethyl)-, (5′α)-, (2R,3R)-2,3-dihydroxybutanedioate (2:1) (salt)
Gynergen
Ergotamine bitartrate
Gotamine tartrate
Neo-Ergotin
Ergam
Rigetamin
Ergate
Secagyn
Etin
Exmigra
Secupan
Ergomar
Lingraine
Lingran
Ergotartrat
Gynergin
Femergin
Ergostat
Medihaler ergotamine
NSC 41869
Identifiers:
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
InChI:
InChI=1S/C33H35N5O5.C4H6O6/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;5-1(3(7)8)2(6)4(9)10/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t21-,25-,26+,27+,32-,33+;1-,2-/m11/s1
Key Properties
Melting Point
203 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 731.76 g/mol | CAS Common Chemistry |
| 731.7590000000004 g/mol | RDKit | |
| 731.2802571320003 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C(O)C(=O)O.O=C(NC1(OC2(O)N(C1=O)C(C(=O)N3CCCC32)CC=4C=CC=CC4)C)C5C=C6C=7C=CC=C8NC=C(C87)CC6N(C)C5 | CAS Common Chemistry |
| InChI | InChI=1S/C33H35N5O5.C4H6O6/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;5-1(3(7)8)2(6)4(9)10/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t21-,25-,26+,27+,32-,33+;1-,2-/m11/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NMTWKEWYQXZGCI-LYOWLMOVSA-N | CAS Common Chemistry |
| Melting Point | 203 °C (decomp) | CAS Common Chemistry |
| Name | Ergotamine tartrate | CAS Common Chemistry |
| Heavy Atom Count | 53 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 236.75999999999993 Ų | RDKit |
| LogP | 0.7085000000000026 | RDKit |
| Molar Refractivity | 187.19149999999965 | RDKit |
