Neoline

CAT: 0127-BUP16349-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP16349-01Size:5 mg

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CAS Number

466-26-2

Synonyms

Bullatine B

Purity

=98%

Smiles

[H][C@]12C[C@]3([H])[C@]([H])([C@H]1O)[C@](O)(C[C@@H]2OC)[C@@]1([H])[C@H](OC)[C@@]2([H])C33[C@@H](O)CC[C@@]2(COC)CN(CC)[C@]13[H]

Chemical Information

Neoline

Neoline is a diterpene alkaloid with formula C24H39NO6 that is isolated from several Aconitum species. It has a role as a plant metabolite. It is a diterpene alkaloid, a tertiary alcohol, a triol, a secondary alcohol, a bridged compound, an organic heteropolycyclic compound, a polyether and a tertiary amino compound. It derives from a hydride of an aconitane.

CAS Number	466-26-2
PubChem CID	10003218
IUPAC Name	(1S,2R,3R,4S,5S,6S,8R,9R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol
Molecular Formula	C24H39NO6
Molecular Weight	437.6
XLogP	-0.1
Topological Polar Surface Area	91.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	31
Formal Charge	0
Complexity	752

SMILES

CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)O)COC

InChI

InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18+,19+,20-,21?,22+,23-,24+/m1/s1

InChIKey

XRARAKHBJHWUHW-QVUBZLTISA-N

Chemical Structure

2D Structure

CAS: 466-26-2

CID: 10003218

Formula: C24H39NO6

MW: 437.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	437.6
XLogP3	-0.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	437.27773796
Monoisotopic Mass	437.27773796
Topological Polar Surface Area	91.6 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	752
Isotope Atom Count	0
Defined Atom Stereocenter Count	12
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
TB03093	Neoline
300031	Bullatine B (Neoline)

Neoline

Chemical Information

Alternative Products

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