Basic information
- CAS
6100-10-3- Standard SMILES
CC(O)C(NC(=O)C1=CC2OC3(Cc4ccccc4C3)OC2C(OC(=O)c2ccc(C=CCOC3OC(CO)C(O)C(O)C3O)cc2)C1)C(=O)NC(CO)CCC(=O)OC(C)(C)C- InChIKey
ODPNLOXWMZIUOT-UHFFFAOYSA-N- Molecular formula
- C45H58N2O16
- Average molar mass
- 882.9 g/mol
- Monoisotopic mass
- 882.37863377
Names & identifiers
- Preferred name
- [6'-[[3-Hydroxy-1-[[1-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]spiro[1,3-dihydroindene-2,2'-3a,4,5,7a-tetrahydro-1,3-benzodioxole]-4'-yl] 4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-enyl]benzoate
- IUPAC
- [6'-[[3-hydroxy-1-[[1-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]spiro[1,3-dihydroindene-2,2'-3a,4,5,7a-tetrahydro-1,3-benzodioxole]-4'-yl] 4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-enyl]benzoate
Names & synonyms
6100-10-3DTXSID00976478N-{1-[(5-tert-Butoxy-1-hydroxy-5-oxopentan-2-yl)imino]-1,3-dihydroxybutan-2-yl}-7-({4-[3-(hexopyranosyloxy)prop-1-en-1-yl]benzoyl}oxy)-1',3',3a,6,7,7a-hexahydrospiro[[1,3]benzodioxole-2,2'-indene]-5-carboximidic acidN-{1-[(5-tert-Butoxy-1-hydroxy-5-oxopentan-2-yl)imino]-1,3-dihydroxybutan-2-yl}-7-({4-[3-(hexopyranosyloxy)prop-1-en-1-yl]benzoyl}oxy)-1',3',3a,6,7,7a-hexahydrospiro[1,3-benzodioxole-2,2'-indene]-5-carboximidic acid
Database identifiers
- CAS
6100-10-3- PubChem CID
- 5227701
- DTXSID
DTXSID00976478
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 269 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 19
- Heavy atoms
- 63
- Formal charge
- 0
- Complexity
- 1,630
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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