 Home > Encyclopedia > (4aS,16aS)-3,4,4a,5,16a,17,18,19-Octahydro-12,20,21,22,26-pentamethoxy-4,17-dimethyl-16H-1,24:6,9-dietheno-11,15-metheno-2H-pyrido[2′,3′:17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline

(4aS,16aS)-3,4,4a,5,16a,17,18,19-Octahydro-12,20,21,22,26-pentamethoxy-4,17-dimethyl-16H-1,24:6,9-dietheno-11,15-metheno-2H-pyrido[2′,3′:17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline

(4aS,16aS)-3,4,4a,5,16a,17,18,19-Octahydro-12,20,21,22,26-pentamethoxy-4,17-dimethyl-16H-1,24:6,9-dietheno-11,15-metheno-2H-pyrido[2′,3′:17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline structure

CAS No:
6681-13-6
Formula:
C39H44N2O7
Chemical Name:
(4aS,16aS)-3,4,4a,5,16a,17,18,19-Octahydro-12,20,21,22,26-pentamethoxy-4,17-dimethyl-16H-1,24:6,9-dietheno-11,15-metheno-2H-pyrido[2′,3′:17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline
Synonyms:
16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido[2′,3′:17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline,3,4,4a,5,16a,17,18,19-octahydro-12,20,21,22,26-pentamethoxy-4,17-dimethyl-,(4aS,16aS)-;Hernandezine;Berbaman,5,6,6′,7,12-pentamethoxy-2,2′-dimethyl-,(1β)-;16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido[2′,3′:17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline,berbaman deriv.;(4aS,16aS)-3,4,4a,5,16a,17,18,19-Octahydro-12,20,21,22,26-pentamethoxy-4,17-dimethyl-16H-1,24:6,9-dietheno-11,15-metheno-2H-pyrido[2′,3′:17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline;Hernandesine;(+)-Hernandezine;Thalicsimine;313697-63-1;361365-30-2;381672-61-3;403717-58-8;498530-49-7

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Description

Hernandesine is isolated from T. flavum L[1].

Hernandezine is a member of isoquinolines and a bisbenzylisoquinoline alkaloid.

(4aS,16aS)-3,4,4a,5,16a,17,18,19-Octahydro-12,20,21,22,26-pentamethoxy-4,17-dimethyl-16H-1,24:6,9-dietheno-11,15-metheno-2H-pyrido[2′,3′:17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline Basic Attributes

Molecular Weight：

652.788

Exact Mass：

652.78

DSSTox ID：

DTXSID40216926

Characteristics

PSA：

71.1

XLogP3：

7.04680

Density：

1.175±0.06 g/cm3 (20 ºC 760 Torr)

Melting Point：

192-193 °C

Drug Information

MeSH Entry Terms：

hernandezine

Computed Properties

Molecular Weight:652.8
XLogP3:6.4
Hydrogen Bond Acceptor Count:9
Rotatable Bond Count:5
Exact Mass:652.31485175
Monoisotopic Mass:652.31485175
Topological Polar Surface Area:71.1
Heavy Atom Count:48
Complexity:1030
Defined Atom Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Hot Searches: sulfuryl fluoride; disodium phosphate; dapoxetine; sodium diacetate; formaldehyde; ethyl bromide

Guide of (4aS,16aS)-3,4,4a,5,16a,17,18,19-Octahydro-12,20,21,22,26-pentamethoxy-4,17-dimethyl-16H-1,24:6,9-dietheno-11,15-metheno-2H-pyrido[2′,3′:17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline

Description
Basic Attributes
Characteristics
Drug Information
Computed Properties

(4aS,16aS)-3,4,4a,5,16a,17,18,19-Octahydro-12,20,21,22,26-pentamethoxy-4,17-dimethyl-16H-1,24:6,9-dietheno-11,15-metheno-2H-pyrido[2′,3′:17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline

SDS

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