Methyl (3β)-3-Hydroxylup-20(29)-En-28-Oate

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Properties Simple | Detailed

Formula C31H50O3
IUPAC Name [(1s,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-1-cyclopropyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methanolate; methanone
Molecular Mass 470.727 g·mol−1
Heat of Formation -831.4 ± 16.7 kJ·mol−1
Dipole Moment 2.61 ± 1.08 D
Volume 607.56 Å 3
Surface Area 437.79 Å 2
HOMO Energy -9.52 ± 0.55 eV
LUMO Energy 4.22 ± eV
Point Group Symmetry C1
Synonyms
  • 28-o-methylbetulinic acid
  • lup-20(29)-en-28-oic acid, 3-hydroxy-, methyl ester, (3beta)-
  • methyl betulinate
CAS Number(s)
  • 2259-06-5
InChIKey XNZIMRUZBOZIBC-JVRMVBBZSA-N
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