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Home> Hot Product Listed 1   > 1H-2-Benzoxacyclotetradecin-1-one,3,4,5,6,7,8,9,10-octahydro-7,14,16-trihydroxy-3-methyl-, (3S,7S,11...
71030-11-0 structure

1H-2-Benzoxacyclotetradecin-1-one,3,4,5,6,7,8,9,10-octahydro-7,14,16-trihydroxy-3-methyl-, (3S,7S,11E)-

Iupac Name:(2E,7S,11S)-7,15,17-trihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraen-13-one
CAS No.:71030-11-0
Molecular Weight:320.385
Molecular Formula:C18H24O5 (isomer)
Names and Identifiers
Synonyms

(-)-b-Zearalenol (2e,7s,11s)-7,15,17-trihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraen-13-one (3s,7s,11e)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1h-2-benzoxacyclotetradecin-1-one (e)-(7s,11s)-2,4,11-trihydroxy-7-methyl-7,8,9,10,11,12,13,14-octahydro-6-oxa-benzocyclotetradecen-5-one .beta.-zearalenol 1h-2-benzoxacyclotetradecin-1-one, 3,4,5,6,7,8,9,10-octahydro-7,14,16-trihydroxy-3-methyl-, (3s,7s)- 1H-2-Benzoxacyclotetradecin-1-one,3,4,5,6,7,8,9,10-octahydro-7,14,16-trihydroxy-3-methyl-, [3S-(3R*,7R*,11E)]- 2,4-dihydroxy-6-(6beta,10-dihydroxy-trans-1-undecenyl)benzoic acid mu-lactone 2beta-methyl-6beta,15,17-trihydroxy-12,13-butano-1-oxacyclotetradecane-10,15(13),16,18(12)-tetraene-14-one 35E809PP7O bdbm50240982 beta zearalenol beta-trans-zearalenol beta-zearalenol BIDD:ER0197 bizl0114 b-trans-Zearalenol b-Zearalenol C14751 chebi:35072 CHEMBL372840 cid_107645 DTXSID8022533 LS-193905 mfcd00151078 MLS000055555 MLS001174899 MOLPORT-003-960-227 SCHEMBL342587 SCHEMBL342992 smr000060067 unii-35e809pp7o zhb ZINC4025170

Inchi
InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14-/m0/s1
InChkey
FPQFYIAXQDXNOR-PMRAARRBSA-N
Canonical Smiles
CC1CCCC(CCCC=CC2=CC(=CC(=C2C(=O)O1)O)O)O
Isomers Smiles
C[C@H]1CCC[C@H](CCC/C=C/C2=CC(=CC(=C2C(=O)O1)O)O)O
Properties
Density
1.174
Melting Point
137-139°C
Boiling Point
599°C at 760 mmHg
Refractive Index
1.548
Flash Point
217.9°C
Storage temp
−20°C
Safety and Handling
Hazard Codes
Xn
Risk Statements
20/21/22-40-52/53-68/20/21/22
Safety Statements
36/37-61
Safety
Hazard Codes:Xn
Risk Statements:20/21/22-40-52/53-68/20/21/22
20/21/22:Harmful by inhalation, in contact with skin and if swallowed
40:Limited evidence of a carcinogenic effect
52/53:Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment
68/20/21/22:Harmful: possible risk of irreversible effects through inhalation, in contact with skin and if swallowed
Safety Statements:36/37-61
36/37:Wear suitable protective clothing and gloves
61:Avoid release to the environment. Refer to special instructions safety data sheet
WGK Germany:3
Specification

White Solid
usageEng:Reactant involved in biological studies including:• ;Synthesis of amino glycoside nucleotides1• ;Enzymatic synthesis of glucuronides of zearalenone2• ;Derivatization of Zearalenone3,4,5
Safety Statements:36/37-61
36/37:Wear suitable protective clothing and gloves
61:Avoid release to the environment. Refer to special instructions safety data sheet
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H319 Causes serious eye irritation

H400 Very toxic to aquatic life

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.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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.

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Precursor and Product
precursor:
17924-92-4
17924-92-4
Computational chemical data
  • Molecular Weight:320.385g/mol
  • Molecular Formula:C18H24O5
  • Compound Is Canonicalized:True
  • Exact Mass:320.162
  • Monoisotopic Mass:320.162
  • Complexity:408
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:87A^2
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCI AiDSCAACAAAkIAAIiAEGCMgINzaCNRqCcUAl4BUIuQeI7LzOoAABCAAYAABAAAIQADAAAAAAAAAA AA==
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