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(+)-Bromocriptine
CAS: 25614-03-3 | C32H40BrN5O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25614-03-3
Molecular Formula:
C32H40BrN5O5
Molecular Mass:
654.61 g/mol
Names and Synonyms:
(+)-Bromocriptine
Ergotaman-3′,6′,18-trione, 2-bromo-12′-hydroxy-2′-(1-methylethyl)-5′-(2-methylpropyl)-, (5′α)-
Ergocryptine, 2-bromo-
Indolo[4,3-fg]quinoline, ergotaman-3′,6′,18-trione deriv.
8H-Oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine, ergotaman-3′,6′,18-trione deriv.
(5′α)-2-Bromo-12′-hydroxy-2′-(1-methylethyl)-5′-(2-methylpropyl)ergotaman-3′,6′,18-trione
2-Bromo-α-ergocryptine
2-Bromo-α-ergokryptine
2-Bromoergocryptine
Bromergocryptine
Bromocryptine
Bromocriptine
Bromocriptin
α-Bromoergocryptine
α-Bromocryptine
Bromoergocryptine
2-Bromoergocriptine
SAN 15-754
Sandoz 15-754
(+)-Bromocriptine
α-Ergolactin
Ergolactin
Identifiers:
SMILES:
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](N=C(O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChI:
InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1
Key Properties
Melting Point
215-218 °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 | 654.61 g/mol | CAS Common Chemistry |
| 654.6059999999999 g/mol | RDKit | |
| 653.2212814800001 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1(OC2(O)N(C1=O)C(C(=O)N3CCCC32)CC(C)C)C(C)C)C4C=C5C=6C=CC=C7NC(Br)=C(C76)CC5N(C)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OZVBMTJYIDMWIL-AYFBDAFISA-N | CAS Common Chemistry |
| Melting Point | 215-218 °C (decomp) | CAS Common Chemistry |
| Name | (+)-Bromocriptine | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 121.7 Ų | RDKit |
| LogP | 4.033100000000003 | RDKit |
| Molar Refractivity | 166.07929999999965 | RDKit |
