Vaganine D

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Properties Simple | Detailed

Formula C27H15N2O3
IUPAC Name [(6z)-6-[5-(aziridin-1-yl)hex-5-en-1,3-diynyl]-7-buta-1,3-diynyl-2,8-dimethylene-4,5,9,10-tetradehydro-11h-cyclodeca[d][1,3]dioxol-11-yl]-methylidyne-ammonium; formaldehyde
Molecular Mass 415.420 g·mol−1
Heat of Formation -731.2 ± 16.7 kJ·mol−1
Dipole Moment 3.04 ± 1.08 D
Volume 634.8 Å 3
Surface Area 489.38 Å 2
HOMO Energy -8.68 ± 0.55 eV
LUMO Energy 3.57 ± eV
Point Group Symmetry C1
Synonyms
  • [(3s,4r,5r,8r,9s,10r,13s,14s)-17-[(1s)-1-dimethylaminoethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1h-cyclopenta[a]phenanthren-4-yl] acetate
  • [(3s,4r,5r,8r,9s,10r,13s,14s)-17-[(1s)-1-dimethylaminoethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1h-cyclopenta[a]phenanthren-4-yl] ethanoate
  • acetic acid [(3s,4r,5r,8r,9s,10r,13s,14s)-17-[(1s)-1-dimethylaminoethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1h-cyclopenta[a]phenanthren-4-yl] ester
  • acetic acid [(3s,4r,5r,8r,9s,10r,13s,14s)-17-[(1s)-1-dimethylaminoethyl]-10,13-dimethyl-3-[(3-methyl-1-oxobut-2-enyl)amino]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1h-cyclopenta[a]phenanthren-4-yl] ester
InChIKey SYWAOYCXRQDRLP-ULERWODGSA-N
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