(1S,4R,5'S,6'R,7S,9S,10Z,14R,16E,19S,21R)-9-Hydroxy-10-(Hydroxymethyl)-7-Methoxy-5',6,6',14,16-Pentamethyl-3',4',5',6'-Tetrahydro-3H-Spiro[2,20-Dioxatricyclo[17.3.1.0~4,9~]Tricosa-5,10,12,16-Tetraene-21,2'-Pyran]-3-One

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Properties Simple | Detailed

Formula C32H48O7
IUPAC Name (1s,4r,5's,6'r,7s,9s,10z,12e,14r,16e,19s,21r)-9-hydroxy-10-(hydroxymethyl)-7-methoxy-5',6,6',14,16-pentamethyl-spiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-tetrahydropyran]-3-one
Molecular Mass 544.719 g·mol−1
Heat of Formation -1389.3 ± 16.7 kJ·mol−1
Dipole Moment 3.52 ± 1.08 D
Volume 692.35 Å 3
Surface Area 516.01 Å 2
HOMO Energy -9.26 ± 0.55 eV
LUMO Energy -0.02 ± eV
Point Group Symmetry C1
Synonyms
  • (25r)-25-methylmilbemycin b
  • milbemycin b, 25-methyl-, (25r)-
  • milbemycin beta1
CAS Number(s)
  • 51596-16-8
InChIKey GVTIOOAINDAZRR-AEDOMJCLSA-N
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