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

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Properties Simple | Detailed

Formula C29H35N5O5
IUPAC Name (5'alpha,10alpha)-12'-hydroxy-5'-isopropyl-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman
Molecular Mass 533.619 g·mol−1
Heat of Formation -769.9 ± 16.7 kJ·mol−1
Dipole Moment 6.35 ± 1.08 D
Volume 634.13 Å 3
Surface Area 490.07 Å 2
HOMO Energy -8.38 ± 0.55 eV
LUMO Energy 3.00 ± eV
Point Group Symmetry C1
Synonyms
  • (5'alpha)-9,10-dihydro-12'-hydroxy-2'-methyl-5'-(1-methylethyl)ergotaman-3',6',18-trione
  • dihydroergovaline
CAS Number(s)
  • 3036-37-1
InChIKey NQRDVLDEYJYWQR-SZGCSELGSA-N
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DOI
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