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Home> Encyclopedia > Hot Product Listed 5   > 5,12-Naphthacenedione,8-acetyl-10-[[5-(hexahydro-4,6-dioxo-2-thioxo-5-pyrimidinyl)octahydro-2-(2-hyd...
16698-35-4 structure

5,12-Naphthacenedione,8-acetyl-10-[[5-(hexahydro-4,6-dioxo-2-thioxo-5-pyrimidinyl)octahydro-2-(2-hydroxypropyl)-4,10-dimethylpyrano[3,4-d]-1,3,6-dioxazocin-8-yl]oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-(9CI)

Iupac Name:(2R)-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
CAS No.:16698-35-4
EINECS(EC#): 281-745-0
Molecular Weight:416.68000
Molecular Formula:C6H5CLN4S (isomer)
Names and Identifiers
Synonyms

FCE 24367 Pyrano[3,4-d]-1,3,6-dioxazocine,5,12-naphthacenedione deriv.

Inchi
InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1
InChkey
WGVKWNUPNGFDFJ-DQCZWYHMSA-N
Canonical Smiles
CC1=CC(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O
Isomers Smiles
CC1=CC(=C(C2=C1O[C@](CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O
Properties
Vapour
2.8E-11mmHg at 25°C
Refractive Index
1.495
Flash Point
°C
HS Code
2932999099
Safety and Handling
Risk Statements
11-38-48/20-51/53-62
Safety Statements
Hazard Codes F,Xn,NRisk Statements 11-38-48/20-51/53-62Safety Statements 36/37-61-62RIDADR UN1208 3/PG 2
Transport
UN1208 3/PG 2
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:416.68000g/mol
  • Molecular Formula:C6H5CLN4S
  • Compound Is Canonicalized:True
  • Exact Mass:416.365
  • Monoisotopic Mass:416.365
  • Complexity:475
  • Rotatable Bond Count:12
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:29.5A^2
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:3
  • 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: AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACRAAAAGgAACAAADUSAmAAyBoAABgCA AiBCAAACCAAgIAAAiAAGCIgMJiKGMRqCeCCkwBEIuAfAwPAOwQADAAAYAACCAAYAADAAAAAAAAAA AA==
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