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Home> Hot Product Listed 3   > 3β-[[3-O,4-O-(3-Methylcyclohexylidene)-2,6-dideoxy-β-D-ribo-hexopyranosyl]oxy]-5,14-dihydroxy-19-o...
5496-71-9 structure

3β-[[3-O,4-O-(3-Methylcyclohexylidene)-2,6-dideoxy-β-D-ribo-hexopyranosyl]oxy]-5,14-dihydroxy-19-oxo-5β-card-20(22)-enolide

CAS No.:5496-71-9
Molecular Weight:1392.934918
Molecular Formula:C11H13N3O2 (isomer)
Names and Identifiers
Synonyms

fg-413

Inchi
InChI=1/C62H92N6.12FH.2Sb/c1-9-17-45-63(46-18-10-2)53-25-33-57(34-26-53)67(58-35-27-54(28-36-58)64(47-19-11-3)48-20-12-4)61-41-43-62(44-42-61)68(59-37-29-55(30-38-59)65(49-21-13-5)50-22-14-6)60-39-31-56(32-40-60)66(51-23-15-7)52-24-16-8;;;;;;;;;;;;;;/h25-44H,9-24,45-52H2,1-8H3;12*1H;;/q+2;;;;;;;;;;;;;2*+5/p-12/rC62H92N6.2F6Sb/c1-9-17-45-63(46-18-10-2)53-25-33-57(34-26-53)67(58-35-27-54(28-36-58)64(47-19-11-3)48-20-12-4)61-41-43-62(44-42-61)68(59-37-29-55(30-38-59)65(49-21-13-5)50-22-14-6)60-39-31-56(32-40-60)66(51-23-15-7)52-24-16-8;2*1-7(2,3,4,5)6/h25-44H,9-24,45-52H2,1-8H3;;/q+2;2*-1
Canonical Smiles
CCCCN(CCCC)C1=CC=C(C=C1)N(C2=CC=C(C=C2)N(CCCC)CCCC)C3=CC=C(C=C3)[N+](=C4C=CC(=[N+](CCCC)CCCC)C=C4)C5=CC=C(C=C5)N(CCCC)CCCC.[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[Sb].[Sb]
Properties
Density
1.269
Melting Point
200-210°C
Boiling Point
764.563°C at 760 mmHg
Flash Point
304.9°C
HS Code
29319090
Safety and Handling
Safety Statements
22-24/25
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 4

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

H332 Harmful if inhaled

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

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

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/…if you feel unwell.

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:1392.934918g/mol
  • Molecular Formula:C11H13N3O2
  • Exact Mass:1392.527219
  • Monoisotopic Mass:1390.526821
  • Complexity:1190
  • Rotatable Bond Count:32
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:16
  • Topological Polar Surface Area:19
  • Heavy Atom Count:82
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:15
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Recommended Suppliers
  • Tel:+0086-21-31660648
  • Fax:
  • Tel:+86-571-57153510
  • Fax:
  • Tel:+49 3494 636983
  • Fax:+49 3494636969
  • Tel:0086-21-50563169
  • Fax:
  • Tel:1-631-5046093
  • Fax:1-631-6147828
  • Tel:+49-(3494)-638 050
  • Fax:+49-(3494)-638 099
  • Tel:+1-(732)-677-0550
  • Fax:+1-(732)-677-0550
 
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