Picras-3-en-21-oic acid, 13,20-epoxy-1,11,12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, methyl ester, (1β,11β,12α,15β)-
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Picras-3-en-21-oic acid, 13,20-epoxy-1,11,12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, methyl ester, (1β,11β,12α,15β)-
structure -
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CAS No:
57629-50-2
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Formula:
C26H34O11
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Chemical Name:
Picras-3-en-21-oic acid, 13,20-epoxy-1,11,12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, methyl ester, (1β,11β,12α,15β)-
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Synonyms:
Picras-3-en-21-oic acid,13,20-epoxy-1,11,12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-,methyl ester,(1β,11β,12α,15β)-;2H-3,11c-(Epoxymethano)phenanthro[10,1-bc]pyran,picras-3-en-21-oic acid deriv.;Isobruceine A;NSC 279503;Isobrucein A
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CAS No:
Description
Isobrucein A is a quassinoid consisting of a heteropentacyclic skeleton containing a delta-lactone moiety which is substituted at the alpha-carbon by a 3-methylbutanoyloxy group. It has a role as a metabolite and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enoate ester, an enone, an organic heteropentacyclic compound, a quassinoid, a triol, a methyl ester and a secondary alpha-hydroxy ketone.
Picras-3-en-21-oic acid, 13,20-epoxy-1,11,12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, methyl ester, (1β,11β,12α,15β)- Basic Attributes
522.5 g/mol
522.54
Computed Properties
Molecular Weight:522.5
XLogP3:0.3
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:11
Rotatable Bond Count:6
Exact Mass:522.21011190
Monoisotopic Mass:522.21011190
Topological Polar Surface Area:166
Heavy Atom Count:37
Complexity:1080
Defined Atom Stereocenter Count:11
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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