11-Hydroxytabersonine

CAT: 0926-XAA14928-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-XAA14928-02Size:10 mg

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CAS Number

22149-28-6

MDL Number

MFCD17214805

Smiles

CCC12CC (=C3C4 (C1N (CC4) CC=C2) C5=C (N3) C=C (C=C5) O) C (=O) OC

Molecular Formula

C21H24N2O3

Molecular Weight

352.4 g/mol

Controlled

Chemical Information

16-Hydroxytabersonine

16-hydroxytabersonine is a methyl ester, an organic heteropentacyclic compound and a monoterpenoid indole alkaloid. It is functionally related to a tabersonine. It is a conjugate base of a 16-hydroxytabersoninium.

CAS Number	22149-28-6
PubChem CID	443326
IUPAC Name	methyl (1R,12R,19S)-12-ethyl-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
Molecular Formula	C21H24N2O3
Molecular Weight	352.4
XLogP	3
Topological Polar Surface Area	61.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	26
Formal Charge	0
Complexity	701

SMILES

CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)O)C(=O)OC

InChI

InChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/t19-,20-,21-/m0/s1

InChIKey

FXUFRJQCBVSCRZ-ACRUOGEOSA-N

Chemical Structure

2D Structure

CAS: 22149-28-6

CID: 443326

Formula: C21H24N2O3

MW: 352.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	352.4
XLogP3	3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	352.17869263
Monoisotopic Mass	352.17869263
Topological Polar Surface Area	61.8 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	701
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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11-Hydroxytabersonine

Chemical Information

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