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3-Demethyl thiocolchicine 3-O-β-D-glucuronide

CAT: 0024-sc-499519Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-499519Size:5 mg
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CAS Number
819802-34-1

Chemical Information

3-Demethyl Thiocolchicine 3-O-|A-D-Glucuronide
CAS Number819802-34-1
PubChem CID71315411
IUPAC Name(2R,3R,4R,5S,6R)-6-[[(7S)-7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC27H31NO11S
Molecular Weight577.6
XLogP-0.1
Topological Polar Surface Area206
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Heavy Atom Count40
Formal Charge0
Complexity1090
SMILES
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C27H31NO11S/c1-11(29)28-15-7-5-12-9-17(38-27-22(33)20(31)21(32)25(39-27)26(34)35)23(36-2)24(37-3)19(12)13-6-8-18(40-4)16(30)10-14(13)15/h6,8-10,15,20-22,25,27,31-33H,5,7H2,1-4H3,(H,28,29)(H,34,35)/t15-,20+,21+,22-,25+,27-/m0/s1
InChIKey
JJEHAQVFBUIDIV-IMCCAWCASA-N
Chemical Structure
2D Structure
2D structure of 3-Demethyl Thiocolchicine 3-O-|A-D-Glucuronide
CAS: 819802-34-1
CID: 71315411
Formula: C27H31NO11S
MW: 577.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight577.6
XLogP3-0.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Exact Mass577.16178198
Monoisotopic Mass577.16178198
Topological Polar Surface Area206 Ų
Heavy Atom Count40
Formal Charge0
Complexity1090
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
0080083-Demethyl Thiocolchicine 3-O-β-D-Glucuronide
TRC-D231335-5MG3-Demethyl Thiocolchicine 3-O-Beta-D-Glucuronide
0080093-Demethyl Thiocolchicine-d3 3-O-β-D-Glucuronide
AR-T04855-013-Demethyl-Thiocolchicine-d3-3-O-Glucuronide
TRC-D231337-25MG3-Demethyl Thiocolchicine-d3 3-O-beta-D-Glucuronide
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271421-013-Demethyl thiocolchicine
0080043-Demethyl Thiocolchicine 2-O- (2,3,4-Tri-O-acetyl-β-D-glucuronide Methyl Ester)
AR-C03442-013-Demethyl Thiocolchicine-d3
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