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MCULE-8616907681 structure
MCULE-8616907681 structure

MCULE-8616907681

Iupac Name:[(9R,10S,13S,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CAS No.:80474-14-2
Molecular Weight:500.573
1. Names and Identifiers
1.1 Name
MCULE-8616907681
1.2 Synonyms

1-[2-(2,5-dichlorophenyl)-2-hydroxyethyl]piperidine-4-carboxamide MOLPORT-020-117-216 Z641240690

1.3 CAS No.
80474-14-2
1.4 CID
71296906
1.5 Molecular Formula
C20H20N2O2S (isomer)
1.6 Inchi
InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13?,15?,16?,18?,19?,22-,23-,24-,25-/m0/s1
1.7 InChkey
WMWTYOKRWGGJOA-KXBWIIEKSA-N
1.8 Canonical Smiles
CCC(=O)OC1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)SCF
1.9 Isomers Smiles
CCC(=O)O[C@@]1(C(CC2[C@@]1(CC([C@]3(C2CC(C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)SCF
2. Properties
3.1 Melting point
275 °C
3.1 Refractive index
31 ° (C=1, Dioxane)
3.1 Precise Quality
500.18400
3.1 PSA
105.97000
3.1 logP
4.43000
3. Safety and Handling
4.1 Safety Statements
S22;S24/25
4.1 WGK Germany
2
4.1 RTECS
BV7980000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

Specific target organ toxicity \u2013 repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H360 May damage fertility or the unborn child

H373 May cause damage to organs through prolonged or repeated exposure

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.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

Response

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

P314 Get medical advice/attention if you feel unwell.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:500.573g/mol
  • Molecular Formula:C20H20N2O2S
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:500.18442974
  • Monoisotopic Mass:500.18442974
  • Complexity:984
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:106
  • Heavy Atom Count:34
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:5
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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