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Aspidostomide D structure
Aspidostomide D structure

Aspidostomide D

Iupac Name:calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate;hydrate
CAS No.:299-28-5
Molecular Weight:430.37
1. Names and Identifiers
1.1 Name
Aspidostomide D
1.2 CAS No.
299-28-5
1.3 CID
9290
1.4 Molecular Formula
C8H12N2O2 (isomer)
1.5 Inchi
InChI=1S/2C6H12O7.Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1
1.6 InChkey
NEEHYRZPVYRGPP-IYEMJOQQSA-L
1.7 Canonical Smiles
C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Ca+2]
1.8 Isomers Smiles
C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Ca+2]
2. Properties
3.1 Melting point
195°C
3.1 Boiling point
480.3±40.0 °C(Predicted)
3.1 Precise Quality
448.07400
3.1 PSA
264.13000
3.1 logP
-7.20470
3. Safety and Handling
4.1 Risk Statements
20/21/22-36/37/38
4.1 Safety Statements
24/25-36-26
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
1
4.1 RTECS
EW2100000
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:430.37g/mol
  • Molecular Formula:C8H12N2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:430.0635462
  • Monoisotopic Mass:430.0635462
  • Complexity:165
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:10
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:283
  • Heavy Atom Count:27
  • 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:3
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