(5'α,10α)-2'-Ethyl-12'-Hydroxy-5'-Isopropyl-3',6',18-Trioxo-9,10-Dihydroergotaman

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Properties Simple | Detailed

Formula C30H39N5O5
IUPAC Name (5'alpha,10alpha)-2'-ethyl-12'-hydroxy-5'-isopropyl-3',6',18-trioxo-9,10-dihydroergotaman
Molecular Mass 549.661 g·mol−1
Heat of Formation -791.6 ± 16.7 kJ·mol−1
Dipole Moment 6.32 ± 1.08 D
Volume 656.92 Å 3
Surface Area 511.44 Å 2
HOMO Energy -8.37 ± 0.55 eV
LUMO Energy 3.01 ± eV
Point Group Symmetry C1
Synonyms
  • 2'-ethyl-9,10-dihydro-12'-hydroxy-5'-(1-methylethyl)ergotaman-3',6',18-trione
  • dihydroergonine
CAS Number(s)
  • 35167-84-1
InChIKey QKMRPKVJXKAXHL-OLNIQZLRSA-N
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