Mds 004
Basic information
- CAS
103946-64-1- Standard SMILES
CC(=O)Oc1ccc(OC(C)=O)c2c(OC(C)=O)c(C(CC=C(C)C)OC(C)=O)cc(OC(C)=O)c12- InChIKey
WYEVPIDXOMBXIT-UHFFFAOYSA-N- Molecular formula
- C26H28O10
- Average molar mass
- 500.5 g/mol
- Monoisotopic mass
- 500.16824709
Overview
structure given in first source; a pentaacetylated skikonin derivative
Names & identifiers
- Preferred name
- Mds 004
- IUPAC
- [4,5,8-triacetyloxy-6-(1-acetyloxy-4-methylpent-3-enyl)naphthalen-1-yl] acetate
- English name
- MDS 004
- Molecular formula
- C26H28O10
- Molecular weight
- 500.49
Names & synonyms
103946-64-1Mds 004Mds-004RefChem:156167SHIKONIN LEUCOACETATE[4,5,8-triacetyloxy-6-(1-acetyloxy-4-methylpent-3-enyl)naphthalen-1-yl] acetateARNEBIN-1-LEUCOACETATEDTXSID20908675NSC289510NSC291846NSC-289510NSC-291846
Show more names
2-[1-(Acetyloxy)-4-methyl-3-penten-1-yl]-1,4,5,8-naphthalenetetrol 1,4,5,8-tetraacetate1,4,5,8-Naphthalenetetrol, 2-[1-(acetyloxy)-4-methyl-3-penten-1-yl]-, 1,4,5,8-tetraacetate
2-(1-(Acetyloxy)-4-methyl-3-pentenyl)-1,4,5,8-naphthalenetetrol tetraacetate1,4,5,8-Naphthalenetetrol, 2-(1-(acetyloxy)-4-methyl-3-pentenyl)-, tetraacetate2-[1-(Acetyloxy)-4-methylpent-3-en-1-yl]naphthalene-1,4,5,8-tetrayl tetraacetate
Database identifiers
- CAS
103946-64-1- PubChem CID
- 128447
- DTXSID
DTXSID20908675- Nikkaji
- J476.055G
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 13
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 874
Physicochemical properties
- Boiling point
- 603.8 · 603.8±55.0 °C(Predicted)
- Density
- 1.24 · 1.240
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Compound notes
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