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Home> Hot Product Listed Z   > ZINC49002298
80-97-7 structure

ZINC49002298

Iupac Name:(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CAS No.:80-97-7
Molecular Weight:388.67
Molecular Formula:C25H29CLFN3O2 (isomer)
Names and Identifiers
Synonyms

2-(7-methyl-4-oxo-3-(thiomorpholine-4-carbonyl)-1,8-naphthyridin-1(4h)-yl)acetamide 2-[7-methyl-4-oxo-3-(thiomorpholin-4-ylcarbonyl)-1,8-naphthyridin-1(4h)-yl]acetamide AKOS021713335 F3406-1007 MCULE-3581212448 MOLPORT-009-711-008 VU0621290-1

Inchi
InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChkey
QYIXCDOBOSTCEI-QCYZZNICSA-N
Canonical Smiles
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Isomers Smiles
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC
[C@@H](C4)O)C)C
Properties
Melting Point
138-142 °C
Refractive Index
1.5250 (estimate)
Alpha
D22 +24.2° (c = 1.3 in chloroform)
HS Code
2906 13 10
Safety and Handling
Risk Statements
22-38-40-48/20/22-67-36/38-20-63
Safety Statements
24/25-36/37-22-26
Transport
UN 1888 6.1/PG 3
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:388.67g/mol
  • Molecular Formula:C25H29CLFN3O2
  • Compound Is Canonicalized:True
  • Exact Mass:388.371
  • Monoisotopic Mass:388.371
  • Complexity:540
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:20.2A^2
  • Heavy Atom Count:28
  • Defined Atom Stereocenter Count:9
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgAA AAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwPAPgAAAAAAAAADAAAYAACAAAQAACAAA AA==
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