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Home> Hot Product Listed S   > smr000333726
471-53-4 structure

smr000333726

Iupac Name:(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CAS No.:471-53-4
Molecular Weight:470.694
Molecular Formula:C17H23NO3 (isomer)
Names and Identifiers
Synonyms

3-chloro-2-[phenyl(1h-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)pyridine 3G-024 AKOS005087637 CHEMBL1313012 HMS2651B07 MLS000692046 MOLPORT-002-864-605

Inchi
InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1
InChkey
MPDGHEJMBKOTSU-YKLVYJNSSA-N
Canonical Smiles
CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C
Isomers Smiles
C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@
@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O
Properties
Melting Point
292 - 295 C
Vapour
2.71E-16mmHg at 25°C
Refractive Index
162 ° (C=1, MeOH)
Alpha
165 o (C=1, CHCL3,ON DRY BA)
Safety and Handling
Risk Statements
R22;R36
Safety Statements
22-24/25
Transport
HAZARD
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 471-53-4 EC: smr000333726 ·ECHA C&L Inventory for CAS: CAS: 471-53-4 EC: smr000333726
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

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

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.

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.

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:470.694g/mol
  • Molecular Formula:C17H23NO3
  • Compound Is Canonicalized:True
  • Exact Mass:470.34
  • Monoisotopic Mass:470.34
  • Complexity:965
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:74.6A^2
  • Heavy Atom Count:34
  • Defined Atom Stereocenter Count:9
  • 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: AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAADAAAAAGgAACAAADxSggAICCAAAAgCI AqDSCAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEgAAIAQOIyPCPgAAAAAAAAADAAAYAADAAAAAAAAAA AA==
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