(8R,9S,10R,13S,14S,17S,8'R,9'S,10'R,13'S,14'S,17'S)-17,17'-(1,3-Butadiyne-1,4-Diyl)Bis(17-Hydroxy-13-Methyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-Tetradecahydro-3H-Cyclopenta[A]Phenanthren-3-One) (Non-Preferred Name)

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Properties Simple | Detailed

Formula C40H50O4
IUPAC Name 2-[(8z)-3,7-dimethylene-5,6-didehydrobenzo[9]annulen-4-yl]ethynol; formaldehyde; 3-[(5z)-7-methylene-2-prop-1-ynyl-cyclonona-2,3,5-trien-8-yn-1-yl]prop-1-yn-1-ol
Molecular Mass 594.823 g·mol−1
Heat of Formation -441.5 ± 16.7 kJ·mol−1
Dipole Moment 2.60 ± 1.08 D
Volume 748.25 Å 3
Surface Area 592.48 Å 2
HOMO Energy -9.81 ± 0.55 eV
LUMO Energy 2.80 ± eV
Point Group Symmetry C2
Synonyms
  • (8r,9s,10r,13s,14s,17s)-17-hydroxy-17-[4-[(8r,9s,10r,13s,14s,17s)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]buta-1,3-diynyl]-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
  • (8r,9s,10r,13s,14s,17s)-17-hydroxy-17-[4-[(8r,9s,10r,13s,14s,17s)-17-hydroxy-3-keto-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]buta-1,3-diynyl]-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CAS Number(s)
  • 7400-23-9
InChIKey QCVMXRWFSHJDBR-CQIDRNCPSA-N
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