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(-) -Tabersonine

CAT: 0926-FT27985Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-FT27985Size:10 mg
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CAS Number
4429-63-4
Synonyms
(5α,12β,19α) -2,3,6,7-Tetradehydro-aspidospermidine-3-carboxylic acid methyl ester; Tabersonin
MDL Number
MFCD28140545
Smiles
CC[C@]12CC (=C3[C@@]4 ([C@H]1N (CC4) CC=C2) C5=CC=CC=C5N3) C (=O) OC
Molecular Formula
C21H24N2O2
Molecular Weight
336.43 g/mol
Controlled
No

Chemical Information

Tabersonine

Tabersonine is a monoterpenoid indole alkaloid with cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a methyl ester, an organic heteropentacyclic compound, an alkaloid ester and a monoterpenoid indole alkaloid. It is a conjugate base of a tabersoninium(1+).

CAS Number4429-63-4
PubChem CID20485
IUPAC Namemethyl (1R,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
Molecular FormulaC21H24N2O2
Molecular Weight336.4
XLogP3.4
Topological Polar Surface Area41.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count25
Formal Charge0
Complexity669
SMILES
CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC
InChI
InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/t19-,20-,21-/m0/s1
InChIKey
FNGGIPWAZSFKCN-ACRUOGEOSA-N
Chemical Structure
2D Structure
2D structure of Tabersonine
CAS: 4429-63-4
CID: 20485
Formula: C21H24N2O2
MW: 336.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight336.4
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass336.183778013
Monoisotopic Mass336.183778013
Topological Polar Surface Area41.6 Ų
Heavy Atom Count25
Formal Charge0
Complexity669
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
562396Tabersonine
TRC-T003900-25MG(-)-Tabersonine
289914-01(-) -Tabersonine

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