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Home> Hot Product Listed T   > T6816462
57-83-0 structure

T6816462

Iupac Name:(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CAS No.:57-83-0
Molecular Weight:314.469
Molecular Formula:C23H25NO2 (isomer)
Names and Identifiers
Synonyms

BG01004740 but-3-yn-1-yl 4-(1,1-dioxo-1??,2-thiazolidin-2-yl)benzoate but-3-yn-1-yl 4-(1,1-dioxo-1lambda6,2-thiazolidin-2-yl)benzoate MCULE-9755217811 MOLPORT-009-566-493 Z762522002 ZINC48765615

Inchi
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
InChkey
RJKFOVLPORLFTN-LEKSSAKUSA-N
Canonical Smiles
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
Isomers Smiles
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
Properties
Melting Point
128-132℃
Refractive Index
182 ° (C=2, Dioxane)
Alpha
186 o (C=1, ETHANOL)
Safety and Handling
Risk Statements
R40
Safety Statements
S36/37;S45
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
INTERMEDIATE JOINT INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
Bayer AG 2010
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Carcinogenicity, Category 2

Reproductive toxicity, Category 1A

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H351 Suspected of causing cancer

H360 May damage fertility or the unborn child

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:314.469g/mol
  • Molecular Formula:C23H25NO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.9
  • Exact Mass:314.225
  • Monoisotopic Mass:314.225
  • Complexity:589
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:34.1A^2
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:6
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACI AqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAA AA==
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Recommended Suppliers
  • Tel:86-00-17531149861
  • Fax:86-00-17531149861
  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:0086-27-59207850
  • Fax:0086-27-59524646
  • Tel:86-571-86820258
  • Fax:86-571-86821328
  • Tel:86-22-58951207
  • Fax:86-22-58951207
  • Tel:86-571-85829152
  • Fax:86-571-85829153
  • Tel:0086-571-86722205
  • Fax:0086-571-86722205
  • Tel:+86-0592-5567629
  • Fax:+86-0592-5567629
  • Tel:86-27-13407111142
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  • Tel:86-571-87396430
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