 Home > Encyclopedia > Benz[e]azulen-3(3aH)-one,5β,6β-epoxy-4,5,6,6aα,7,8,9,10,10a,10bα-decahydro-3aα,4α,7β,8β,10aβ-pentahydroxy-5-(hydroxymethyl)-8-isopropenyl-2,10β-dimethyl-,cyclic 7,8,10a-orthobenzoate

Benz[e]azulen-3(3aH)-one,5β,6β-epoxy-4,5,6,6aα,7,8,9,10,10a,10bα-decahydro-3aα,4α,7β,8β,10aβ-pentahydroxy-5-(hydroxymethyl)-8-isopropenyl-2,10β-dimethyl-,cyclic 7,8,10a-orthobenzoate

Benz[e]azulen-3(3aH)-one,5β,6β-epoxy-4,5,6,6aα,7,8,9,10,10a,10bα-decahydro-3aα,4α,7β,8β,10aβ-pentahydroxy-5-(hydroxymethyl)-8-isopropenyl-2,10β-dimethyl-,cyclic 7,8,10a-orthobenzoate structure

CAS No:
28164-88-7
Formula:
C27H30O8
Chemical Name:
Benz[e]azulen-3(3aH)-one,5β,6β-epoxy-4,5,6,6aα,7,8,9,10,10a,10bα-decahydro-3aα,4α,7β,8β,10aβ-pentahydroxy-5-(hydroxymethyl)-8-isopropenyl-2,10β-dimethyl-,cyclic 7,8,10a-orthobenzoate
Synonyms:
6H-2,8b-Epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one,3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-phenyl-,(2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-;Daphnetoxin;Orthobenzoic acid,cyclic 7,8,10a-ester with 5,6-epoxy-4,5,6,6a,7,8,9,10,10a,10b-decahydro-3a,4,7,8,10a-pentahydroxy-5-(hydroxymethyl)-8-isopropenyl-2,10-dimethylbenz[e]azulen-3(3aH)-one;Benz[e]azulen-3(3aH)-one,5β,6β-epoxy-4,5,6,6aα,7,8,9,10,10a,10bα-decahydro-3aα,4α,7β,8β,10aβ-pentahydroxy-5-(hydroxymethyl)-8-isopropenyl-2,10β-dimethyl-,cyclic 7,8,10a-orthobenzoate;(2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-3a,3b,3c,4a,5,5a,8a,9,10,10a-Decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-phenyl-6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one;6H-2,8b-Epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one,3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-phenyl-,[2S-(2α,3aβ,3bβ,3cβ,4aβ,5β,5aβ,8aα,8bα,9α,10aβ)]-;[2S-(2α,3aβ,3bβ,3cβ,4aβ,5β,5aβ,8aα,8bα,9α,10aβ)]-3a,3b,3c,4a,5,5a,8a,9,10,10a-Decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-phenyl-6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one

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Description

Daphnetoxin is a daphnane-type orthoester diterpene with potential cholesterol-lowering activity, found exclusively in plants of the family Thymelaeaceae. It is a diterpene alkaloid, an ortho ester, an epoxide and a tertiary alpha-hydroxy ketone. It derives from a daphnane.

Benz[e]azulen-3(3aH)-one,5β,6β-epoxy-4,5,6,6aα,7,8,9,10,10a,10bα-decahydro-3aα,4α,7β,8β,10aβ-pentahydroxy-5-(hydroxymethyl)-8-isopropenyl-2,10β-dimethyl-,cyclic 7,8,10a-orthobenzoate Basic Attributes

Molecular Weight：

482.5223

Exact Mass：

482.52

Characteristics

PSA：

118

XLogP3：

1.5

Density：

1.1939 (rough estimate)

Melting Point：

194-196 °C

Boiling Point：

499.85°C (rough estimate)

Drug Information

MeSH Entry Terms：

daphnetoxin

Computed Properties

Molecular Weight:482.5
XLogP3:1.5
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:8
Rotatable Bond Count:3
Exact Mass:482.19406791
Monoisotopic Mass:482.19406791
Topological Polar Surface Area:118
Heavy Atom Count:35
Complexity:1050
Defined Atom Stereocenter Count:11
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of Benz[e]azulen-3(3aH)-one,5β,6β-epoxy-4,5,6,6aα,7,8,9,10,10a,10bα-decahydro-3aα,4α,7β,8β,10aβ-pentahydroxy-5-(hydroxymethyl)-8-isopropenyl-2,10β-dimethyl-,cyclic 7,8,10a-orthobenzoate

Description
Basic Attributes
Characteristics
Drug Information
Computed Properties

Benz[e]azulen-3(3aH)-one,5β,6β-epoxy-4,5,6,6aα,7,8,9,10,10a,10bα-decahydro-3aα,4α,7β,8β,10aβ-pentahydroxy-5-(hydroxymethyl)-8-isopropenyl-2,10β-dimethyl-,cyclic 7,8,10a-orthobenzoate

SDS

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