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MOLPORT-020-061-934 structure
MOLPORT-020-061-934 structure

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
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

4. Computational chemical data
  • Molecular Weight:360.53g/mol
  • Molecular Formula:C17H20N2O4
  • 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
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