Thiocolchicoside

C₂₇H₃₃NO₁₀SCAS 602-41-5563.62 g/mol

Open in Covalent MOL file

Acetal Alcohol Ether Sulfide

Properties

Molecular formula: C₂₇H₃₃NO₁₀S
Molar mass: 563.62 g/mol
Exact mass: 563.1825 Da
Melting point: 220 °C (decomposes)
logP: 1.60Crippen estimate
Polar surface area: 167.5 Å²
H-bond donors / acceptors: 5 / 11
Rotatable bonds: 7
Stereocentres: S, R, S, S, R, Sin SMILES atom order

Hazards

Danger

H301 Toxic if swallowed98.3% of notifiers
H315 Causes skin irritation86.7% of notifiers
H335 May cause respiratory irritation86.7% of notifiers
H361d Suspected of damaging the unborn child86.7% of notifiers
H362 May cause harm to breast-fed children91.7% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure91.7% of notifiers

Aggregated from 60 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P263, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P318, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

602-41-5

SMILES

COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](N=C(C)O)CC2

InChIKey

LEQAKWQJCITZNK-AXHKHJLKSA-N

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

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Names and synonyms

16 names · show all

Acetamide, N-[(7S)-3-(β-D-glucopyranosyloxy)-5,6,7,9-tetrahydro-1,2-dimethoxy-10-(methylthio)-9-oxobenzo[a]heptalen-7-yl]-
Colchicoside, 10-thio-
Acetamide, N-[3-(β-D-glucopyranosyloxy)-5,6,7,9-tetrahydro-1,2-dimethoxy-10-(methylthio)-9-oxobenzo[a]heptalen-7-yl]-, (S)-
Colchicoside, thio-
Benzo[a]heptalene, acetamide deriv.
N-[(7S)-3-(β-D-Glucopyranosyloxy)-5,6,7,9-tetrahydro-1,2-dimethoxy-10-(methylthio)-9-oxobenzo[a]heptalen-7-yl]acetamide
R 271
Coltramyl
Muscoril
2-Demethoxy-2-glucosidoxythiocolchicine
Miorel
Coltrax
NSC 147755
Miotens
Thiocholshikoside
Etoshine MR

Work with Thiocolchicoside

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Colchicine64-86-860 % similar Homoplantaginin17680-84-140 % similar Nepitrin569-90-438 % similar Tectoridin611-40-538 % similar Rhapontigenin 3'-O-glucoside94356-22-638 % similar Glucovanillin494-08-637 % similar Phenyl 2-(acetylamino)-2-deoxy-α-D-glucopyranoside10139-04-537 % similar Scopolin531-44-237 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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