Gitoxin
Grundinformationen
- CAS
4562-36-1- Standard-SMILES
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)[C@@H](O)C[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O- InChIKey
LKRDZKPBAOKJBT-CNPIRKNPSA-N- Summenformel
- C41H64O14
- Durchschnittliche Molmasse
- 780,9 g/mol
- Monoisotopische Masse
- 780,42960671
Überblick
Gitoxin is a cardenolide glycoside that is gitoxigenin in which the 3beta-hydroxy group has been glycosylated with tridigitoxose. It is functionally related to a gitoxigenin.
Namen und Bezeichner
- Bevorzugter Name
- Gitoxin
- IUPAC
- 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
- Lokaler Name
- Gitoxin
- Englischer Name
- GITOXIN
- Summenformel
- C41H64O14
- Molmasse
- 780.94
Namen und Synonyme
Gitoxin4562-36-1AnhydrogitalinPseudodigitoxinBigitalinGitoxigenin 3-O-tridigitoxosideVOR2TD6SO4CHEBI:28503DTXSID101017007NSC-950993-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14,16beta-dihydroxy-5beta-card-20(22)-enolide
Weitere Namen anzeigen
GINSENOSIDES KITGitoxin CRSGitoxin (50 mg)Digoxin IMpurity B16-Hydroxydigitoxin
3-((3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-((2R,4S,5S,6R)-5-((2S,4S,5S,6R)-5-((2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl)oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-17-yl)-2H-furan-5-one3beta-(2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy)-14,16beta-dihydroxy-5beta-card-20(22)-enolideRefChem:143258DTXCID701475194224-934-5GitoksinGitoxim4-((3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-(((2R,4S,5S,6R)-5-(((2S,4S,5S,6R)-5-(((2S,4S,5S,6R)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-14,16-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,5
- Polarare Oberfläche (TPSA)
- 203 Ų
- H-Brücken-Donoren
- 6
- H-Brücken-Akzeptoren
- 14
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 55
- Formalladung
- 0
- Komplexität
- 1.450
Experimentelle und physikochemische Eigenschaften
LipidsLipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Cardanolides and derivatives [ST0112]
LogP1.66
Collision Cross Section283.5 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physikochemische Eigenschaften
- Schmelzpunkt
- 265 °C · 265°C
- Siedepunkt
- 661.93 °C · 661.93°C (rough estimate)
- Dichte
- 1.111 · 1.1110 (rough estimate)
- Brechungsindex
- 1.613 · 1.6130 (estimate)
- storage temp.
- -20 °C · Store at -20°C
- Löslichkeit
- Chloroform (Slightly), DMSO (Slightly, Sonicated), Methanol (Very Slightly)
- pka
- 13.5 · 13.50±0.70(Predicted)
- Aggregatzustand
- Solid
- Farbe
- White to off-white
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H300 (95.1%): Fatal if swallowed [Danger Acute toxicity, oral]
P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 2 (95.1%)
Sicherheitsdaten
- wgk
- 3
- ridadr
- 2811
- hs_code
- 29389090
- RTECS-Nr.
- LZ0525000
- risk_code
- 26/27/28
- hazard_code
- T+
- safety_code
- 36/37/39-45
- hazard_class
- 6.1(b)
- packing_group
- III
- Speicherklasse
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard Classifications
- Acute Tox. 2 DermalAcute Tox. 2 InhalationAcute Tox. 2 Oral
Chemie und Industrie
Anwendungen
Verwendencardiotonic
Anbieter56 Anbieter
国药集团化学试剂有限公司86-21-63210123 · [email protected]
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成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海哲研生物科技有限公司021-18017610038 18017610038 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
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武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
Aladdin Scientific[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
深圳市简一生物科技有限公司0755-84826604 · [email protected]
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