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Home> Hot Product Listed T   > T6764865
5593-20-4 structure

T6764865

Iupac Name:[2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate
CAS No.:5593-20-4
Molecular Weight:504.595
Molecular Formula:C19H26N4O2S (isomer)
Names and Identifiers
Synonyms

MCULE-8058953199 MOLPORT-009-116-753 n-{[6-(cyclopropylmethoxy)pyridin-3-yl]methyl}-3,4,5-trimethoxybenzamide Z976224048 ZINC58172139

Inchi
InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3
InChkey
CIWBQSYVNNPZIQ-UHFFFAOYSA-N
Canonical Smiles
CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)OC(=O)CC
Isomers Smiles
CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)
C=C[C@@]43C)F)O)C)C)OC(=O)CC
Properties
Melting Point
178 °C
Refractive Index
69 ° (C=1, Dioxane)
Safety and Handling
Safety Statements
22-24/25
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 5593-20-4 EC: T6764865 ·ECHA C&L Inventory for CAS: CAS: 5593-20-4 EC: T6764865
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H361 Suspected of damaging 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:504.595g/mol
  • Molecular Formula:C19H26N4O2S
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.6
  • Exact Mass:504.252
  • Monoisotopic Mass:504.252
  • Complexity:1050
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:107A^2
  • Heavy Atom Count:36
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:8
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB4OQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD1SggAICCAAABgCI AqDSCAIAAAAgAAAICAFAAEgAEBIAAQQCQAAFgAAIAYPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAA AA==
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