 Home > Encyclopedia > (2S,4R,4aS,5R,6aR,9R,12aS,12bR,13R)-Octahydro-4-hydroxy-9-methyl-3-methylene-5H,8H-2,4a-ethano-5,9,12a-ethanylylidene-2H-[2]benzopyrano[3,4-b]azocine-7(6aH)-ethanol

(2S,4R,4aS,5R,6aR,9R,12aS,12bR,13R)-Octahydro-4-hydroxy-9-methyl-3-methylene-5H,8H-2,4a-ethano-5,9,12a-ethanylylidene-2H-[2]benzopyrano[3,4-b]azocine-7(6aH)-ethanol

(2S,4R,4aS,5R,6aR,9R,12aS,12bR,13R)-Octahydro-4-hydroxy-9-methyl-3-methylene-5H,8H-2,4a-ethano-5,9,12a-ethanylylidene-2H-[2]benzopyrano[3,4-b]azocine-7(6aH)-ethanol structure

CAS No:
545-61-9
Formula:
C22H33NO3
Chemical Name:
(2S,4R,4aS,5R,6aR,9R,12aS,12bR,13R)-Octahydro-4-hydroxy-9-methyl-3-methylene-5H,8H-2,4a-ethano-5,9,12a-ethanylylidene-2H-[2]benzopyrano[3,4-b]azocine-7(6aH)-ethanol
Synonyms:
5H,8H-2,4a-Ethano-5,9,12a-ethanylylidene-2H-[2]benzopyrano[3,4-b]azocine-7(6aH)-ethanol,octahydro-4-hydroxy-9-methyl-3-methylene-,(2S,4R,4aS,5R,6aR,9R,12aS,12bR,13R)-;Ajaconine;5H,8H-2,4a-Ethano-5,9,12a-ethanylylidene-2H-[2]benzopyrano[3,4-b]azocine-7(6aH)-ethanol,octahydro-4-hydroxy-9-methyl-3-methylene-,[2S-(2α,4β,4aα,5β,6aα,9β,12aβ,12bβ,13S*)]-;(2S,4R,4aS,5R,6aR,9R,12aS,12bR,13R)-Octahydro-4-hydroxy-9-methyl-3-methylene-5H,8H-2,4a-ethano-5,9,12a-ethanylylidene-2H-[2]benzopyrano[3,4-b]azocine-7(6aH)-ethanol;[2S-(2α,4β,4aα,5β,6aα,9β,12aβ,12bβ,13S*)]-Octahydro-4-hydroxy-9-methyl-3-methylene-5H,8H-2,4a-ethano-5,9,12a-ethanylylidene-2H-[2]benzopyrano[3,4-b]azocine-7(6aH)-ethanol;NSC 304665;11000-30-9;22091-02-7

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Description

Ajaconine is a diterpenoid, an organic heterohexacyclic compound, a tertiary amino compound, a cyclic ether, a primary alcohol, a secondary alcohol and an olefinic compound. It has a role as a plant metabolite. It derives from a hydride of an atidane.

(2S,4R,4aS,5R,6aR,9R,12aS,12bR,13R)-Octahydro-4-hydroxy-9-methyl-3-methylene-5H,8H-2,4a-ethano-5,9,12a-ethanylylidene-2H-[2]benzopyrano[3,4-b]azocine-7(6aH)-ethanol Basic Attributes

Molecular Weight：

359.5

Exact Mass：

359.50

Characteristics

PSA：

52.93000

XLogP3：

2.48700

Density：

1.26g/cm3

Melting Point：

162-163 °C @ Solvent: Ethanol

Boiling Point：

530.6ºC at 760 mmHg

Flash Point：

274.7ºC

Refractive Index：

1.618

Specific rotation：

D18 -119° (c = 2 in anhydr alcohol)

Computed Properties

Molecular Weight:359.5
XLogP3:2.4
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:359.24604391
Monoisotopic Mass:359.24604391
Topological Polar Surface Area:52.9
Heavy Atom Count:26
Complexity:666
Defined Atom Stereocenter Count:8
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of (2S,4R,4aS,5R,6aR,9R,12aS,12bR,13R)-Octahydro-4-hydroxy-9-methyl-3-methylene-5H,8H-2,4a-ethano-5,9,12a-ethanylylidene-2H-[2]benzopyrano[3,4-b]azocine-7(6aH)-ethanol

Description
Basic Attributes
Characteristics
Computed Properties

(2S,4R,4aS,5R,6aR,9R,12aS,12bR,13R)-Octahydro-4-hydroxy-9-methyl-3-methylene-5H,8H-2,4a-ethano-5,9,12a-ethanylylidene-2H-[2]benzopyrano[3,4-b]azocine-7(6aH)-ethanol

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