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Dihydroergotamine Mesylate
CAS: 6190-39-2 | C34H41N5O8S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6190-39-2
Molecular Formula:
C34H41N5O8S
Molecular Mass:
679.80 g/mol
Names and Synonyms:
Dihydroergotamine Mesylate
Ergotaman-3′,6′,18-trione, 9,10-dihydro-12′-hydroxy-2′-methyl-5′-(phenylmethyl)-, (5′α,10α)-, methanesulfonate (1:1)
Ergotaman-3′,6′,18-trione, 9,10-dihydro-12′-hydroxy-2′-methyl-5′-(phenylmethyl)-, (5′α,10α)-, monomethanesulfonate (salt)
Ergotamine, 9,10-dihydro-, monomethanesulfonate (salt)
Dihydroergotamine mesylate
Dihydroergotamine methanesulfonate
Dihydroergotamine methanesulphonate
Dihytamine
DHE 45
Dihydergot
DETMS
9,10-Dihydroergotamine mesylate
Dihydroergotamine monomethanesulfonate
(+)-Dihydroergotamine mesylate
Seglor
Dirgotarl
Morena
Orstanorm
Ergotonin
Ikaran
Tonopres
Diergo
Ergomimet
Endophleban
Migranal
Agit
Dergotamine
Ergont
Angionorm
Verladyn
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[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O
InChI:
InChI=1S/C33H37N5O5.CH4O3S/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;1-5(2,3)4/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1H3,(H,2,3,4)/t21-,23-,25-,26+,27+,32-,33+;/m1./s1
Key Properties
Melting Point
230-235 °C
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 | 679.80 g/mol | CAS Common Chemistry |
| 679.7960000000002 g/mol | RDKit | |
| 679.2675842720002 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1(OC2(O)N(C1=O)C(C(=O)N3CCCC32)CC=4C=CC=CC4)C)C5CN(C)C6CC7=CNC8=CC=CC(=C87)C6C5.O=S(=O)(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C33H37N5O5.CH4O3S/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;1-5(2,3)4/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1H3,(H,2,3,4)/t21-,23-,25-,26+,27+,32-,33+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ADYPXRFPBQGGAH-UMYZUSPBSA-N | CAS Common Chemistry |
| Melting Point | 230-235 °C | CAS Common Chemistry |
| Name | Dihydroergotamine mesylate | CAS Common Chemistry |
| Heavy Atom Count | 48 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 176.06999999999996 Ų | RDKit |
| LogP | 2.4254000000000016 | RDKit |
| Molar Refractivity | 176.75989999999956 | RDKit |
