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N-Desacetyl thiocolchicoside

CAT: 0926-CHA99181-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-CHA99181-01Size:1 mg
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CAS Number
177991-81-0
Smiles
O (C) C1=C2C=3C (=CC (=O) C (SC) =CC3) [C@@H] (N) CCC2=CC (O[C@@H]4O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]4O) =C1OC
Molecular Formula
C25H31NO9S
Molecular Weight
521.58 g/mol
Controlled
No

Chemical Information

N-Desacetyl Thiocolchicoside
CAS Number177991-81-0
PubChem CID139025692
IUPAC Name(7S)-7-amino-1,2-dimethoxy-10-methylsulfanyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
Molecular FormulaC25H31NO9S
Molecular Weight521.6
XLogP-0.6
Topological Polar Surface Area186
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity908
SMILES
COC1=C(C=C2CC[C@@H](C3=CC(=O)C(=CC=C3C2=C1OC)SC)N)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C25H31NO9S/c1-32-23-16(34-25-22(31)21(30)20(29)17(10-27)35-25)8-11-4-6-14(26)13-9-15(28)18(36-3)7-5-12(13)19(11)24(23)33-2/h5,7-9,14,17,20-22,25,27,29-31H,4,6,10,26H2,1-3H3/t14-,17+,20+,21-,22+,25+/m0/s1
InChIKey
RJAWLKAFTABSNI-YWDFIMJQSA-N
Chemical Structure
2D Structure
2D structure of N-Desacetyl Thiocolchicoside
CAS: 177991-81-0
CID: 139025692
Formula: C25H31NO9S
MW: 521.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight521.6
XLogP3-0.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass521.17195274
Monoisotopic Mass521.17195274
Topological Polar Surface Area186 Ų
Heavy Atom Count36
Formal Charge0
Complexity908
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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CatalogName
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