Basic information
- CAS
16623-56-6- Standard SMILES
COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(OC)c(OC)c(c3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)N(C)CC3- InChIKey
SVQMVSCWYACSCP-UHFFFAOYSA-N- Molecular formula
- C39H44N2O7
- Average molar mass
- 652.8 g/mol
- Monoisotopic mass
- 652.31485175
Names & identifiers
- Preferred name
- 10,11,15,16,27-Pentamethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(32),7(12),8,10,14(36),15,17,24(35),25,27,30,33-dodecaene
- IUPAC
- 10,11,15,16,27-pentamethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(32),7(12),8,10,14(36),15,17,24(35),25,27,30,33-dodecaene
- English name
- Thalidasine
- Molecular formula
- C39H44N2O7
- Molecular weight
- 652.78
Names & synonyms
NSC90285NSC-90285ThalidasinThalidasineO-Methylthalfetidine6,6',7,7',12-Pentamethoxy-2,2'-dimethylthalidasan19H-2,3,7-[1,3]Butadien[1]yl[4]ylidene-9,12-etheno-14,18-metheno-4H-pyrido[2,3,4-tu]-1,13,6-benzodioxaazacyclodocosine, 5,6,7,8,19a,20,21,22-octahydro-15,24,25,31,32-pentamethoxy-6,20-dimethyl-, (7S,19aS)-
Database identifiers
- CAS
16623-56-6- PubChem CID
- 417377
Properties
Computed structural properties
- XLogP
- 6.4
- Topological polar surface area
- 71.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,030
Physicochemical properties
- Melting point
- 105 · 105-107 °C
- Boiling point
- 739.9 · 739.9±60.0 °C(Predicted)
- Density
- 1.175 · 1.175±0.06 g/cm3(Predicted)
- pka
- 7.35 · 7.35±0.20(Predicted)
- EWG's Food Scores
- 1 · 1
Chemistry & industry
Applications
DescriptionThalictrum dasycarpum yields this bisbenzy1isoquino1ine alkaloid which is obtained as an amorphous powder. It has [α]27D- 70° (c 0.89, MeOH) and gives an ultraviolet spectrum with absorption maxima at 275 and 282 IT1J1. The alkaloid yields a crystalline oxalate, m.p. 160-2°C; picrate, m.p. 175-7°C and the methiodide, m.p. 182-3°C. Five methoxyl groups are present and two methylimino groups.
UsesThalidasine (compound 3) is a bisbenzyltetrahydroisoquinoline alkaloid. Thalidasine is a anticancer agent against human colon adenocarcinoma cells. Thalidasine exhibits antileishmanial activity and can be used for Leishmania infection research research[1].
Suppliers1 total
Lanospharma Laboratories Co.,Ltd13440048448 · [email protected]
Additional notes
DefinitionChEBI: Thalidasine is a member of isoquinolines and a bisbenzylisoquinoline alkaloid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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