Tautomycin
Basic information
- CAS
109946-35-2- Standard SMILES
CO[C@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C- InChIKey
RFCWHQNNCOJYTR-IRCAEPKSSA-N- Molecular formula
- C41H66O13
- Average molar mass
- 767 g/mol
- Monoisotopic mass
- 766.45034216
Overview
Tautomycin is a carboxylic ester.
Names & identifiers
- Preferred name
- Tautomycin
- IUPAC
- [(3R,4R,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
- English name
- TAUTOMYCIN
- Molecular formula
- C41H66O13
- Molecular weight
- 766.96
Names & synonyms
Tautomycin109946-35-2DTXSID10894179((1R,2R,3R,6S,7S,10R)-10-((2S,3S,6R,8S,9R)-3,9-dimethyl-8-((3S)-3-methyl-4-oxo-pentyl)-1,7-dioxaspiro(5.5)undecan-2-yl)-3,7-dihydroxy-1-isopropyl-2-methoxy-6-methyl-5-oxo-undecyl) (3R)-3-hydroxy-3-(4-methyl-2,5-dioxo-3-furyl)propanoate[(1R,2R,3R,6S,7S,10R)-10-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxo-pentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,7-dihydroxy-1-isopropyl-2-methoxy-6-methyl-5-oxo-undecyl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxo-3-furyl)propanoateRefChem:891203DTXCID101324220((3R,4R,5R,8S,9S,12R)-12-((2S,3S,6R,8S,9R)-3,9-dimethyl-8-((3S)-3-methyl-4-oxopentyl)-1,7-dioxaspiro(5.5)undecan-2-yl)-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl) (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate620-961-5CHEMBL505512Tautomycin from Streptomyces spiroverticillatusAC1L99OL
Show more names
Tautomycin, Streptomyces spiroverticillatusTAUTOMYCIN FROM STREPTOMYCES SPIROVERTI- CILLATUS, 50 UG
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 192 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 21
- Heavy atoms
- 54
- Formal charge
- 0
- Complexity
- 1,360
Physicochemical properties
- Boiling point
- 854.3 · 854.3±65.0 °C(Predicted)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- storage temp.
- 20 °C · −20°C
- solubility
- Soluble in DMSO
- form
- Lyophilized thin film
- pka
- 12.33 · 12.33±0.20(Predicted)
- BRN
- 3583132 · 3583132
- InChIKey
- RFCWHQNNCOJYTR-IRCAEPKSSA-N
- EWG's Food Scores
- 1 · 1
- UNSPSC Code
- 12352200 · 12352200
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 300 · H300
- Precautionary statements
- 264 · P264-P301+P310
- Hazard Codes
- T+
- Risk Statements
- 28 · 28
- Safety Statements
- 22 · 22-28-36/37-45
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 2 (100%)
Safety data
- F
- 3-8-10-21
- wgk
- 3
- rtecs
- WX1000000
- ridadr
- UN 3462 6.1/PG 2
- Toxicity
- mouse,LD50,intraperitoneal,5mg/kg (5mg/kg),Journal of Antibiotics. Vol. 40, Pg. 907, 1987.
- risk_code
- 28
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T+
- safety_code
- 22-28-36/37-45
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard statements
- H300
- Hazard Classifications
- Acute Tox. 2 Oral
- Precautionary statements
- P264-P301+P310
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Drugs or agents which antagonize or impair any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system.
Applications
UsesTautomycin is a potent and specific PP1 and PP2 inhibitor.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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