Thiocolchicoside

CAT: 0127-BUP11156-04Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP11156-04Size:100 mg

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CAS Number

602-41-5

Synonyms

Thiocolchicine 2-glucoside analog, Coltramyl

Purity

=98%

Smiles

COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2CC[C@H](NC(C)=O)c3cc(=O)c(SC)ccc3-c2c1OC

Chemical Information

Thiocolchicoside

N-[(7S)-1,2-dimethoxy-10-(methylthio)-9-oxo-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is a glycoside.

CAS Number	602-41-5
PubChem CID	9915886
IUPAC Name	N-[(7S)-1,2-dimethoxy-10-methylsulfanyl-9-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
Molecular Formula	C27H33NO10S
Molecular Weight	563.6
XLogP	-0.4
Topological Polar Surface Area	189
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	7
Heavy Atom Count	39
Formal Charge	0
Complexity	1010

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)CO)O)O)O

InChI

InChI=1S/C27H33NO10S/c1-12(30)28-16-7-5-13-9-18(37-27-24(34)23(33)22(32)19(11-29)38-27)25(35-2)26(36-3)21(13)14-6-8-20(39-4)17(31)10-15(14)16/h6,8-10,16,19,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16-,19+,22+,23-,24+,27+/m0/s1

InChIKey

LEQAKWQJCITZNK-AXHKHJLKSA-N

Chemical Structure

2D Structure

CAS: 602-41-5

CID: 9915886

Formula: C27H33NO10S

MW: 563.6

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	563.6
XLogP3	-0.4
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	7
Exact Mass	563.18251742
Monoisotopic Mass	563.18251742
Topological Polar Surface Area	189 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	1010
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
BA6680-20	Thiocolchicoside

Thiocolchicoside

Chemical Information

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