chempirical

(+)-Bromocriptine

C32H40BrN5O5CAS 25614-03-3654.61 g/mol

Open in Covalent MOL file
ONOHONHONHBrNON
AlcoholAmideHalogenTertiary Amine

Properties

Molecular formula
C32H40BrN5O5
Molar mass
654.61 g/mol
Exact mass
653.2213 Da
Melting point
215–218 °C (decomposes)
logP
4.03Crippen estimate
Polar surface area
121.7 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
5

Identifiers

CAS number
25614-03-3
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
InChIKey
OZVBMTJYIDMWIL-AYFBDAFISA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

20 names · show all
  • 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
  • α-Ergolactin
  • Ergolactin

Work with (+)-Bromocriptine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Elsewhere

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