MOLPORT-020-061-934

Iupac Name：[(2R,5S,8R,9S,10S,13S,14S,17S)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate

CAS No.：521-12-0

Molecular Weight：360.53

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1. Names and Identifiers

1.1 Name: MOLPORT-020-061-934
1.2 Synonyms: 5-(1,3-benzoxazol-2-ylsulfanyl)-n-cyclohexyl-1,3,4-thiadiazol-2-amine MCULE-8624545916 Z643703602 ZINC69455446

1.3 CAS No.: 521-12-0

1.4 CID: 224004

1.5 Molecular Formula: C₁₇H₂₀N₂O₄ (isomer)

1.6 Inchi: InChI=1S/C23H36O3/c1-5-21(25)26-20-9-8-17-16-7-6-15-12-19(24)14(2)13-23(15,4)18(16)10-11-22(17,20)3/h14-18,20H,5-13H2,1-4H3/t14-,15+,16+,17+,18+,20+,22+,23+/m1/s1

1.7 InChkey: NOTIQUSPUUHHEH-UXOVVSIBSA-N

1.8 Canonical Smiles: CCC(=O)OC1CCC2C1(CCC3C2CCC4C3(CC(C(=O)C4)C)C)C

1.9 Isomers Smiles: CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@H](C(=O)C4)C)C)C

2. Properties

3.1 Melting point: 114-120°C

3.1 Refractive index: 1.4700 (estimate)

3.1 Precise Quality: 360.26600

3.1 PSA: 43.37000

3.1 logP: 5.16600

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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4. Computational chemical data

Molecular Weight：360.53g/mol
Molecular Formula：C_₁₇H_₂₀N_₂O_₄
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：360.26644501
Monoisotopic Mass：360.26644501
Complexity：598
Rotatable Bond Count：3
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：43.4
Heavy Atom Count：26
Defined Atom Stereocenter Count：8
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

5. Question & Answer

What is Drostanolone propionate? May 10 2020
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