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2-Demethyl Thiocolchicine

CAT: 0572-TRC-D231325-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D231325-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
87424-26-8
Hazard Statement
No Data Available
Smiles
COc1cc2CCC(NC(=O)C)C3=CC(=O)C(=CC=C3c2c(OC)c1O)SC
Molecular Formula
C21 H23 N O5 S
Molecular Weight
401.48
InChI
InChI=1S/C21H23NO5S/c1-11(23)22-15-7-5-12-9-17(26-2)20(25)21(27-3)19(12)13-6-8-18(28-4)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)
Additionnal Information
IUPAC name: N-(2-hydroxy-1,3-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
Shipping Conditions
Room Temperature

Chemical Information

N-((7S)-5,6,7,9-Tetrahydro-2-hydroxy-1,3-dimethoxy-10-(methylthio)-9-oxobenzo(a)heptalen-7-yl)acetamide

RN & structure given in first source; RN not in Chemline 10/85

CAS Number87424-26-8
PubChem CID55708
IUPAC NameN-[(7S)-2-hydroxy-1,3-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
Molecular FormulaC21H23NO5S
Molecular Weight401.5
XLogP1
Topological Polar Surface Area110
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity728
SMILES
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)O)OC
InChI
InChI=1S/C21H23NO5S/c1-11(23)22-15-7-5-12-9-17(26-2)20(25)21(27-3)19(12)13-6-8-18(28-4)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1
InChIKey
OMQLBXIHBJAOIO-HNNXBMFYSA-N
Chemical Structure
2D Structure
2D structure of N-((7S)-5,6,7,9-Tetrahydro-2-hydroxy-1,3-dimethoxy-10-(methylthio)-9-oxobenzo(a)heptalen-7-yl)acetamide
CAS: 87424-26-8
CID: 55708
Formula: C21H23NO5S
MW: 401.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight401.5
XLogP31
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass401.12969401
Monoisotopic Mass401.12969401
Topological Polar Surface Area110 Ų
Heavy Atom Count28
Formal Charge0
Complexity728
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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