(11S,11aS)-8-Hydroxy-10-(tert-butyloxycarbonyl)-7-methoxy-11-(tetrahydroxy-pyran-2-yloxy)-1,2,3,10,11,11a-hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-5-one

HCID 69018919
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Basic information

Standard SMILES
COc1cc2c(cc1O)N(C(=O)OC(C)(C)C)[C@@H](OC1OC(O)=C(O)C(O)=C1O)[C@@H]1CCCN1C2=O
InChIKey
LPDORTBKBUOLTF-RAEUYQNSSA-N
Molecular formula
C23H28N2O11
Average molar mass
508.5 g/mol
Monoisotopic mass
508.16930971

Names & identifiers

Preferred name
(11S,11aS)-8-Hydroxy-10-(tert-butyloxycarbonyl)-7-methoxy-11-(tetrahydroxy-pyran-2-yloxy)-1,2,3,10,11,11a-hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-5-one
IUPAC
tert-butyl (6S,6aS)-3-hydroxy-2-methoxy-11-oxo-6-[(3,4,5,6-tetrahydroxy-2H-pyran-2-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

Names & synonyms

SCHEMBL4369334LPDORTBKBUOLTF-RAEUYQNSSA-N(11S,11aS)-8-Hydroxy-10-(tert-butyloxycarbonyl)-7-methoxy-11-(tetrahydroxy-pyran-2-yloxy)-1,2,3,10,11,11a-hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-5-one

Database identifiers

PubChem CID
69018919

Properties

Computed structural properties

XLogP
1.1
Topological polar surface area
179 Ų
Hydrogen bond donors
5
Hydrogen bond acceptors
11
Rotatable bonds
5
Heavy atoms
36

Related reactions

1 records
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Compound notes

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