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Basic information
- CAS
560-48-5- Standard SMILES
CCC(C)C(=O)O[C@H]1CC[C@@]2(C)C3C[C@@H](OC(C)=O)C4[C@@]5(O)C(C[C@@]42O[C@@]31O)C1CN2C[C@@H](C)CC[C@H]2[C@@](C)(O)C1[C@@H](O)[C@@H]5OC(=O)C(C)(O)CC- InChIKey
LJPLLMYELFESAN-FLUUMLQVSA-N- Molecular formula
- C39H61NO12
- Average molar mass
- 735.9 g/mol
- Monoisotopic mass
- 735.41937639
Names & identifiers
- Preferred name
- 7-(Acetyloxy)-4,14,16,20-tetrahydroxy-3-[(2-methylbutanoyl)oxy]-4,9-epoxycevan-15-yl 2-hydroxy-2-methylbutanoate
- IUPAC
- [(6S,9S,10S,12R,13S,14S,16R,19S,22S,23S,25R)-16-acetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-22-(2-methylbutanoyloxy)-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] 2-hydroxy-2-methylbutanoate
Names & synonyms
SCHEMBL14052394DTXSID40971386(5xi,8xi,12xi,13xi,17xi)-7alpha-(Acetyloxy)-4alpha,14,16beta,20-tetrahydroxy-3beta-[(2-methylbutanoyl)oxy]-4,9-epoxycevan-15alpha-yl 2-hydroxy-2-methylbutanoate7-(Acetyloxy)-4,14,16,20-tetrahydroxy-3-[(2-methylbutanoyl)oxy]-4,9-epoxycevan-15-yl 2-hydroxy-2-methylbutanoate
Database identifiers
- CAS
560-48-5- PubChem CID
- 11217
- DTXSID
DTXSID40971386
Properties
Computed structural propertiesFilling in
- XLogP
- 2.5
- Topological polar surface area
- 193 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 10
- Heavy atoms
- 52
- Formal charge
- 0
- Complexity
- 1,480
Related reactions
0 records
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Compound notes
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