[(1S,3R,5S,7R,8R,9R,10S,13S,17S)-1,7-diacetyloxy-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
Grundinformationen
- CAS
57589-60-3- Standard-SMILES
CC(=O)O[C@H]1C[C@@H](OC(=O)c2ccccc2)C(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@@]3(C)C4=CC[C@@H]([C@H]5COC(C)(C)[C@@H](O)[C@H](O)C5)[C@]4(C)CC[C@@H]3[C@@]12C- InChIKey
LCWARTZNQSKAAQ-LORRUVOPSA-N- Summenformel
- C41H58O9
- Durchschnittliche Molmasse
- 694,9 g/mol
Überblick
[(1S,3R,5S,7R,8R,9R,10S,13S,17S)-1,7-diacetyloxy-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate has been reported in Melia azedarach, Azadirachta indica, and Melia volkensii with data available.
Namen und Bezeichner
- Bevorzugter Name
- [(1S,3R,5S,7R,8R,9R,10S,13S,17S)-1,7-diacetyloxy-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
- IUPAC
- [(1S,3R,5S,7R,8R,9R,10S,13S,17S)-1,7-diacetyloxy-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
- Englischer Name
- (13α,17α,20S)-21,25-Epoxy-4,4,8-trimethyl-5α-cholest-14-ene-1α,3α,7,23,24-pentol 1,7-diacetate 3-benzoate
- Summenformel
- C41H58O9
- Molmasse
- 694.9
Namen und Synonyme
SCHEMBL3122306Melianin B(13α,17α,20S)-21,25-Epoxy-4,4,8-trimethyl-5α-cholest-14-ene-1α,3α,7,23,24-pentol 1,7-diacetate 3-benzoateCholest-14-ene-1,3,7,23,24-pentol, 21,25-epoxy-4,4,8-trimethyl-, 1,7-diacetate 3-benzoate, (1α,3α,5α,7α,13α,17α,20S,23R,24S)-
Datenbank-Bezeichner
- CAS
57589-60-3
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 6,7
- Polarare Oberfläche (TPSA)
- 129 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 9
- Frei drehbare Bindungen
- 8
- Schwere Atome
- 50
- Formalladung
- 0
- Komplexität
- 1.360
Physikochemische Eigenschaften
- Schmelzpunkt
- 190 · 190-194 °C
- Siedepunkt
- 718.465 · 718.465±60.00 °C(Press: 760.00 Torr)(predicted)
- Dichte
- 1.213 · 1.213±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.995 · 13.995±0.70(predicted)
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