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

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Properties Simple | Detailed

Formula C30H39N5O5
IUPAC Name (5'alpha,10alpha)-12'-hydroxy-5'-isobutyl-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman
Molecular Mass 549.661 g·mol−1
Heat of Formation -799.9 ± 16.7 kJ·mol−1
Dipole Moment 6.80 ± 1.08 D
Volume 657.8 Å 3
Surface Area 498.69 Å 2
HOMO Energy -8.40 ± 0.55 eV
LUMO Energy -0.02 ± eV
Point Group Symmetry C1
Synonyms
  • 9,10-dihydroergosine
  • 9,10-dihydroergosine methane sulfonate
  • dhesn
  • ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-, (5'alpha,10alpha)-
CAS Number(s)
  • 65222-89-1
  • 7288-61-1
InChIKey XWMMZDZUHSYSPU-ZADNKJPOSA-N
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