(5'α)-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)-12'-hydroxy-5'-isobutyl-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman
Molecular Mass 549.661 g·mol−1
Heat of Formation -847.9 ± 16.7 kJ·mol−1
Dipole Moment 6.68 ± 1.08 D
Volume 651.26 Å 3
Surface Area 455.39 Å 2
HOMO Energy -8.53 ± 0.55 eV
LUMO Energy -0.17 ± eV
Point Group Symmetry C1
InChIKey XWMMZDZUHSYSPU-JKXDSESCSA-N
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