StartseiteMCPWorkbenchSkills
StartseiteWorkbenchBenachrichtigungenMein Bereich
Huagongshe Open Project:[email protected]KI-Anbindung: llms.txt · MCP-AnleitungDatenschutz · Nutzungsbedingungen · Supportv1.7.8
  1. Startseite
  2. /Verbindung

(3R,4R,5R,13aR)-4,5,8,12,13,13a-Hexahydro-4,5-dihydroxy-3,4,5-trimethyl-2H-(1,6)dioxacycloundecino(2,3,4-gh)pyrrolizine-2,6(3H)-dione

HCID 104764
NotizenReaktionen
GrundinformationenÜberblickNamen und BezeichnerEigenschaftenChemie und IndustrieZugehörige ReaktionenNotizen zur Verbindung
TeilstruktursucheÄhnliche Strukturen suchen

Grundinformationen

CAS
23291-96-5
Standard-SMILES
C[C@H]1C(=O)O[C@@H]2CCn3ccc(c32)COC(=O)[C@](C)(O)[C@]1(C)O
InChIKey
ZONSVLURFASOJK-LLAGZRPASA-N
Summenformel
C16H21NO6
Durchschnittliche Molmasse
323,34 g/mol
Monoisotopische Masse
323,13688739

Überblick

RN given refers to (13alpha,14alpha)-isomer

Namen und Bezeichner

Bevorzugter Name
(3R,4R,5R,13aR)-4,5,8,12,13,13a-Hexahydro-4,5-dihydroxy-3,4,5-trimethyl-2H-(1,6)dioxacycloundecino(2,3,4-gh)pyrrolizine-2,6(3H)-dione
IUPAC
(1R,4R,5R,6R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadeca-10(16),11-diene-3,7-dione
Englischer Name
DEHYDROMONOCROTALINE
Summenformel
C16H21NO6
Molmasse
323.34

Namen und Synonyme

Dehydromonocrotaline23291-96-5Monocrotaline pyrroleMonocrotaline, 3,8-didehydro-1HW8C6SVG7DTXSID80177860RefChem:906037DTXCID40100351(3R,4R,5R,13aR)-4,5,8,12,13,13a-Hexahydro-4,5-dihydroxy-3,4,5-trimethyl-2H-(1,6)dioxacycloundecino(2,3,4-gh)pyrrolizine-2,6(3H)-dione3,8-DidehydromonocrotalineDehydro Monocrotaline, 90%Dehydro Monocrotaline
Weitere Namen anzeigen
(13R,14R)-3,8-Didehydro-14,19-dihydro-12,13-dihydroxy-20-norcrotalanan-11,15-dione20-Norcrotalanan-11,15-dione, 3,8-didehydro-14,19-dihydro-12,13-dihydroxy-, (13-alpha,14-alpha)-2H-(,6)Dioxacyclounlecino(2,3,4-gh)pyrrolizine-2,6(3H)-dione, 4,5,8,12,13,13A-hexahydro-4,5-dihydroxy-3,4,5-trimethyl-, (3R,4R,5R,13ar)-2H-[1,6]Dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione, 4,5,8,12,13,13a-hexahydro-4,5-dihydroxy-3,4,5-trimethyl-, (3R,4R,5R,13aR)-
(3r,4r,5r,13ar)-4,5-dihydroxy-3,4,5-trimethyl-4,5,8,12,13,13a-hexahydro-2h-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3h)-dioneMonocrotaline pyrrole metabolite(1R,4R,5R,6R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadeca-10(16),11-diene-3,7-dioneZONSVLURFASOJK-LLAGZRPASA-N20-Norcrotalanan-11,15-dione, 3,8-didehydro-14,19-dihydro-12,13-dihydroxy-, (13.alpha.,14.alpha.)-UNII-1HW8C6SVG72H-(,6)Dioxacyclounlecino(2,3,4-gh)pyrrolizine-2,6(3H)-dione, 4,5,8,12,13,13a-hexahydro-4,5-dihydroxy-3,4,5-trimethyl-, (3R-(3R*,4R*,5R*,13aR*))-orb2943110

Eigenschaften

Berechnete Struktureigenschaften

XLogP
-0,4
Polarare Oberfläche (TPSA)
98 Ų
H-Brücken-Donoren
2
H-Brücken-Akzeptoren
6
Frei drehbare Bindungen
0
Schwere Atome
23
Formalladung
0
Komplexität
525

Physikochemische Eigenschaften

Schmelzpunkt
30 · 30-33°C
Siedepunkt
461.82 °C · 461.82°C (rough estimate)
Dichte
1.1728 · 1.1728 (rough estimate)
Brechungsindex
1.55 · 1.5500 (estimate)
storage temp.
-86 °C · -86°C Freezer, Under Inert Atmosphere
Löslichkeit
Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand
Solid
pka
12.22 · 12.22±0.60(Predicted)
Farbe
White to Light Grey
Stabilität
Moisture and Temperature Sensitive

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological Classification · 2 Einträge

Highly reactive chemicals that introduce alkyl radicals into biologically active molecules and thereby prevent their proper functioning. Many are used as antineoplastic agents, but most are very toxic, with carcinogenic, mutagenic, teratogenic, and immunosuppressant actions. They have also been used as components in poison gases.

Reagents with two reactive groups, usually at opposite ends of the molecule, that are capable of reacting with and thereby forming bridges between side chains of amino acids in proteins; the locations of naturally reactive areas within proteins can thereby be identified; may also be used for other macromolecules, like glycoproteins, nucleic acids, or other.

Anwendungen

VerwendenA metabolite of the potent hepatotoxin Monocrotaline.

Anbieter10 Anbieter

湖北万得化工有限公司15377098680 15377098680 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
安耐吉化学&3A(安徽泽升科技股份有限公司)400-0056266 · [email protected]
艾吉析科技(上海)有限公司17717235263 17717235263 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]

Zugehörige Reaktionen

1
Reaktionsaufzeichnung erstellen
Reaktionsgleichung von HRID 2173747
HRID 2173747als Produktuspto-grants-2015_06

Notizen zur Verbindung

Wird geladen…

Auf dieser SeiteGrundinformationenÜberblickNamen und BezeichnerEigenschaftenChemie und IndustrieZugehörige ReaktionenNotizen zur Verbindung

Datenbank-Bezeichner

CAS
23291-96-5
PubChem CID
104764
DTXSID
DTXSID80177860
UNII
1HW8C6SVG7
Nikkaji
J54.265B
上海贝万塔生物科技有限公司021-67187366 19901745723 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
TLC梯尔希(南京)药物研发有限公司18012923235 · [email protected]