Calebassine
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Calebassine
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CAS No:
7257-29-6
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Formula:
C40H48N4O2
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Chemical Name:
Calebassine
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Synonyms:
9H,19H-1,19:9,11-Diethanoindolo[1′′,2′′,3′′:1′,7′]pyrrolo[2′′′,3′′′:6′,7′]indolo[2′,3′:4,5]pyrrolo[1,2,3-lm]pyrrolo[2,3-d]carbazolium,21,24-diethylidene-2,3,8a,8b,8c,10,10a,12,13,18a,18b,18c,20,20a-tetradecahydro-8c,18c-dihydroxy-1,11-dimethyl-,(1S,3aR,8aR,8bR,8cS,9R,10aR,11S,13aR,18aR,18bR,18cS,19R,20aR,21E,24E)-;C-Calebassine;C-Toxiferine II;(1S,3aR,8aR,8bR,8cS,9R,10aR,11S,13aR,18aR,18bR,18cS,19R,20aR,21E,24E)-21,24-Diethylidene-2,3,8a,8b,8c,10,10a,12,13,18a,18b,18c,20,20a-tetradecahydro-8c,18c-dihydroxy-1,11-dimethyl-9H,19H-1,19:9,11-diethanoindolo[1′′,2′′,3′′:1′,7′]pyrrolo[2′′′,3′′′:6′,7′]indolo[2′,3′:4,5]pyrrolo[1,2,3-lm]pyrrolo[2,3-d]carbazolium;Calebassine;9H,19H-1,19:9,11-Diethanoindolo[1′′,2′′,3′′:1′,7′]pyrrolo[2′′′,3′′′:6′,7′]indolo[2′,3′:4,5]pyrrolo[1,2,3-lm]pyrrolo[2,3-d]carbazolium,21,24-diethylidene-2,3,8a,8b,8c,10,10a,12,13,18a,18b,18c,20,20a-tetradecahydro-8c,18c-dihydroxy-1,11-dimethyl-,[1S-(1α,3aS*,8aβ,8bα,8cα,9α,10aβ,11α,13aS*,18aβ,18bα,18cα,19α,20aβ,21E,24E)]-;[1S-(1α,3aS*,8aβ,8bα,8cα,9α,10aβ,11α,13aS*,18aβ,18bα,18cα,19α,20aβ,21E,24E)]-21,24-Diethylidene-2,3,8a,8b,8c,10,10a,12,13,18a,18b,18c,20,20a-tetradecahydro-8c,18c-dihydroxy-1,11-dimethyl-9H,19H-1,19:9,11-diethanoindolo[1′′,2′′,3′′:1′,7′]pyrrolo[2′′′,3′′′:6′,7′]indolo[2′,3′:4,5]pyrrolo[1,2,3-lm]pyrrolo[2,3-d]carbazolium;1361-64-4;1396-96-9;28379-13-7
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CAS No:
Computed Properties
Molecular Weight:616.8
XLogP3:3.7
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Exact Mass:616.37772679
Monoisotopic Mass:616.37772679
Topological Polar Surface Area:46.9
Heavy Atom Count:46
Formal Charge:2
Complexity:1400
Undefined Atom Stereocenter Count:14
Undefined Bond Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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