(5'β)-5'-[(2S)-2-Butanyl]-12'-Hydroxy-2'-Methyl-3',6',18-Trioxoergotaman

Molecule SVG Image

Properties Simple | Detailed

Formula C30H37N5O5
IUPAC Name (6ar,9r)-n-[(1s,2s,4r,7r)-2-hydroxy-4-methyl-7-[(1s)-1-methylpropyl]-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinoline-9-carboxamide
Molecular Mass 547.645 g·mol−1
Heat of Formation -702.7 ± 16.7 kJ·mol−1
Dipole Moment 6.08 ± 1.08 D
Volume 642.45 Å 3
Surface Area 513.92 Å 2
HOMO Energy -8.41 ± 0.55 eV
LUMO Energy 2.59 ± eV
Point Group Symmetry C1
Synonyms
  • beta-ergosine
  • ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(1-methylpropyl)-, (5'-alpha(s))- (9ci)
CAS Number(s)
  • 60192-59-8
InChIKey KJILSMAJKRVRFV-PDHGYQSGSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O N