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2-Thiazolidinethione, 3,3'-(1,10-dioxo-1,10-decanediyl)bis- structure
2-Thiazolidinethione, 3,3'-(1,10-dioxo-1,10-decanediyl)bis- structure

2-Thiazolidinethione, 3,3'-(1,10-dioxo-1,10-decanediyl)bis-

Iupac Name:(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CAS No.:57-87-4
Molecular Weight:396.65
1. Names and Identifiers
1.1 Name
2-Thiazolidinethione, 3,3'-(1,10-dioxo-1,10-decanediyl)bis-
1.2 CAS No.
57-87-4
1.3 CID
444679
1.4 Molecular Formula
C46H78F2N4O10S2 (isomer)
1.5 Inchi
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1
1.6 InChkey
DNVPQKQSNYMLRS-APGDWVJJSA-N
1.7 Canonical Smiles
CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C
1.8 Isomers Smiles
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
2. Properties
3.1 Melting Point
156-158 °C(lit.)
3.2 Refractive Index
-112.5 ° (C=1, THF)
3.3 Alpha
-120 º (C=1, CHC13)
3. Safety and Handling
4.1 Risk Statements
28-48/20/22-40-38-25-67-36/38-22-20-63
4.2 Safety Statements
28-36/37-45-26
4.3 HazardClass
6.1
4.4 Hazard Note
H413
4.5 PackingGroup
II
4.6 Transport
UN 2811 6.1/PG 2
4. 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

5. Computational chemical data
  • Molecular Weight:396.65g/mol
  • Molecular Formula:C46H78F2N4O10S2
  • Compound Is Canonicalized:True
  • XLogP3-AA:7.4
  • Exact Mass:396.339216023
  • Monoisotopic Mass:396.339216023
  • Complexity:712
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:20.2
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:8
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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