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

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Properties Simple | Detailed

Formula C34H39N5O5
IUPAC Name (6ar,7r,9r,10ar)-n-[(1s,2s,4r,7s)-7-benzyl-4-ethyl-2-hydroxy-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4h-indolo[4,3-fg]quinoline-9-carboxamide
Molecular Mass 597.704 g·mol−1
Heat of Formation -668.8 ± 16.7 kJ·mol−1
Dipole Moment 6.47 ± 1.08 D
Volume 695.91 Å 3
Surface Area 498.63 Å 2
HOMO Energy -8.36 ± 0.55 eV
LUMO Energy 0.02 ± eV
Point Group Symmetry C1
Synonyms
  • de-145
  • dihydroergostin
  • ergotaman-3',6',18-trione, 2'-ethyl-9,10-dihydro-12'-hydroxy-5'-(phenylmethyl)-, (5'alpha,10alpha)-
CAS Number(s)
  • 3609-19-6
InChIKey DFWHWFLWRXBPGX-UHFAATNVSA-N
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