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

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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

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5. Computational chemical data

Molecular Weight：500.573g/mol
Molecular Formula：C_₂₀H_₂₀N_₂O_₂S
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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