(3S,22S)-10,11,15,16,27-Pentamethoxy-4,21-Dimethyl-13,29-Dioxa-4,21-Diazaheptacyclo[28.2.2.1~14,18~.1~24,28~.0~3,8~.0~7,12~.0~22,36~]Hexatriaconta-1(32),7,9,11,14(36),15,17,24(35),25,27,30,33-Dodecaene

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Formula C39H44N2O7
IUPAC Name (3s,22s)-10,11,15,16,27-pentamethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.1 14,18 .1 24,28 .0 3,8 .0 7,12 .0 22,36 ]hexatriaconta-1(32),7,9,11,14(36),15,17,24(35),25,27,30,33-dodecaene
Molecular Mass 652.776 g·mol−1
Heat of Formation -718.7 ± 16.7 kJ·mol−1
Dipole Moment 6.40 ± 1.08 D
Volume 781.36 Å 3
Surface Area 533.92 Å 2
HOMO Energy -8.10 ± 0.55 eV
LUMO Energy 0.01 ± eV
Point Group Symmetry C1
Synonyms
  • (-)-thalidasine
  • 6,6',7,7',12-pentamethoxy-2,2'-dimethylthalidasan
  • o-methylthalfetidine
  • thalfetidine, o-methyl- (7ci)
  • thalidasan, 6,6',7,7',12-pentamethoxy-2,2'-dimethyl- (9ci)
  • thalidasin
  • thalidasine
  • thalidazine
CAS Number(s)
  • 16623-56-6
InChIKey SVQMVSCWYACSCP-KYJUHHDHSA-N
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