Deoxyecdysone
Grundinformationen
- CAS
31575-91-4- Standard-SMILES
C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
CRAPXAGGASWTPU-VQOIUDCISA-N- Summenformel
- C27H44O5
- Durchschnittliche Molmasse
- 448,6 g/mol
- Monoisotopische Masse
- 448,3188745
Überblick
2-deoxyecdysone is a 3beta-hydroxy steroid that is 5beta-cholestane containing a double bond between positions 7 and 8, and substituted by an oxo group at position 6 and by hydroxy groups at the 3beta, 14alpha, 22 pro-R and 25 positions. It is a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 22-hydroxy steroid, a 25-hydroxy steroid, a 6-oxo steroid and an enone. It is functionally related to an ecdysone. It is a conjugate acid of a 2-deoxyecdysone 22-phosphate(2-). It derives from a hydride of a 5beta-cholestane.
Namen und Bezeichner
- Bevorzugter Name
- Deoxyecdysone
- IUPAC
- (3S,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
- Englischer Name
- 2-deoxyecdysone
- Summenformel
- C27H44O5
- Molmasse
- 448.64
Namen und Synonyme
2-Deoxyecdysone2-Deoxy-alpha-ecdysone31575-91-4(22R)-3beta,14,22,25-tetrahydroxy-5beta-cholest-7-en-6-oneCHEBI:19566Deoxyecdysone(3S,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one(3S,5R,9R,10R,13R,14S,17R)-17-((2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl)-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-6-oneRefChem:86748SCHEMBL140855CHEMBL2087146LMST01010182
Weitere Namen anzeigen
(22R)-3β,14,22,25-Tetrahydroxy-5β-cholest-7-en-6-oneCholest-7-en-6-one, 3,14,22,25-tetrahydroxy-, (3β,5β,22R)-
Q27109207(3beta,5beta,22R)-3,14,22,25-Tetrahydroxycholest-7-en-6-one
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,7
- Polarare Oberfläche (TPSA)
- 98 Ų
- H-Brücken-Donoren
- 4
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 32
- Formalladung
- 0
- Komplexität
- 789
Experimentelle und physikochemische Eigenschaften
LipidsLipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Cholesterol and derivatives [ST0101]
Physikochemische Eigenschaften
- Schmelzpunkt
- 235 · 235-236 °C
- Siedepunkt
- 614.506 · 614.506±55.00 °C(Press: 760.00 Torr)(predicted)
- Dichte
- 1.18 · 1.180±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.129 · 14.129±0.70(predicted)
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