(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
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(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
structure -
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CAS No:
23291-96-5
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Formula:
C16H21NO6
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Chemical 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
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Synonyms:
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)-;Monocrotaline,3,8-didehydro-;20-Norcrotalanan-11,15-dione,3,8-didehydro-14,19-dihydro-12,13-dihydroxy-,(13α,14α)-;(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;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-(3R*,4R*,5R*,13aR*)]-;Dehydromonocrotaline;Monocrotaline pyrrole;3,8-Didehydromonocrotaline;(+)-Dehydromonocrotaline
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CAS No:
(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 Basic Attributes
323.343
323.34
1HW8C6SVG7
DTXSID80177860
Characteristics
98
-0.4
1.1728 (rough estimate)
100 °C (decomp)
461.82°C (rough estimate)
-86°C Freezer, Under Inert Atmosphere
Drug Information
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. (See all compounds classified as Alkylating Agents.)|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. (See all compounds classified as Cross-Linking Reagents.)
dehydromonocrotaline
(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 Use and Manufacturing
A metabolite of the potent hepatotoxin Monocrotaline.
Computed Properties
Molecular Weight:323.34
XLogP3:-0.4
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:6
Exact Mass:323.13688739
Monoisotopic Mass:323.13688739
Topological Polar Surface Area:98
Heavy Atom Count:23
Complexity:525
Defined Atom Stereocenter Count:4
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
(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
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