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di(4-butanoyloxybenzyl) methoxycarbonylmethylphosphonate structure
di(4-butanoyloxybenzyl) methoxycarbonylmethylphosphonate structure

di(4-butanoyloxybenzyl) methoxycarbonylmethylphosphonate

Iupac Name:(1R,2R,4R,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CAS No.:39388-57-3
Molecular Weight:334.456
1. Names and Identifiers
1.1 Name
di(4-butanoyloxybenzyl) methoxycarbonylmethylphosphonate
1.2 CAS No.
39388-57-3
1.3 CID
12004580
1.4 Molecular Formula
C42H76N2O11S2 (isomer)
1.5 Inchi
InChI=1S/C20H30O4/c1-10-11-5-6-12-19(4)13(18(2,3)8-7-14(19)21)9-15(22)20(12,16(10)23)17(11)24/h11-15,17,21-22,24H,1,5-9H2,2-4H3/t11-,12-,13+,14-,15+,17+,19-,20-/m0/s1
1.6 InChkey
VSDVMWBRICFVRW-BIGDWJEQSA-N
1.7 Canonical Smiles
CC1(CCC(C2(C1CC(C34C2CCC(C3O)C(=C)C4=O)O)C)O)C
1.8 Isomers Smiles
C[C@]12[C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](C[C@@H]1C(CC[C@@H]2O)(C)C)O)C(=O)C4=C)O
2. 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

3. Computational chemical data
  • Molecular Weight:334.456g/mol
  • Molecular Formula:C42H76N2O11S2
  • Compound Is Canonicalized:True
  • Exact Mass:334.214
  • Monoisotopic Mass:334.214
  • Complexity:611
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:77.8A^2
  • Heavy Atom Count:24
  • 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
  • CACTVS Substructure Key Fingerprint: AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAABgAAAADAAAAAGgAACAAADxSggAICAAAAAgCI AoBSAAAAAAAgAAAAAAEAAEgAEBYAAQAAQAAF4AAAAIGK7PTPgAAAAAAAAADAAAYAADAAAQAABAAA AA==
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