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4a,7,9-Trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one--hydrogen chloride--water (1/2/5)

CAS Number: 22189-32-8
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C[C@H](CC1=O)O[C@H]2O[C@H]([C@H]([C@@H]([C@@H]([C@@H]3NC)O)NC)O)[C@@H]3O[C@@]12O.O.O.O.O.O.Cl.Cl
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
HCl.HCl.C14H24N2O7.H2O.H2O.H2O.H2O.H2O
Molecular Weight
332.352
Drug-likeness
4.0103
CAS
22189-32-8
InChI key
DCHJOVNPPSBWHK-BQIDIDTASA-N
SMILES
C[C@H](CC1=O)O[C@H]2O[C@H]([C@H]([C@@H]([C@@H]([C@@H]3NC)O)NC)O)[C@@H]3O[C@@]12O.O.O.O.O.O.Cl.Cl
ChemrytIQ
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 22189-32-8
Molecule Name 4a,7,9-Trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one--hydrogen chloride--water (1/2/5)
Molecular Formula HCl.HCl.C14H24N2O7.H2O.H2O.H2O.H2O.H2O
SMILES C[C@H](CC1=O)O[C@H]2O[C@H]([C@H]([C@@H]([C@@H]([C@@H]3NC)O)NC)O)[C@@H]3O[C@@]12O.O.O.O.O.O.Cl.Cl
InChI InChI=1S/C14H24N2O7.2ClH.5H2O/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14;;;;;;;/h5,7-13,15-16,18-20H,4H2,1-3H3;2*1H;5*1H2/t5-,7-,8-,9+,10-,11+,12-,13-,14-;;;;;;;/m0......./s1
InChI Key DCHJOVNPPSBWHK-BQIDIDTASA-N
CanonicalSyTyLFy 62c6fc3b48e20937
TotalMolweight 495.348
Molecular Weight 332.352
MonoisotopicMass 332.158353
CLogP -3.1536
CLogS -0.561
H Acceptors 9
H Donors 5
TotalSurfaceArea 223.67
Relative PSA 0.4706
PolarSurfaceArea 129.51
Drug-likeness 4.0103
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.43478
Molecula Flexibility 0.25
Molecular Complexity 0.95369
Fragments 8
Non HAtoms 23
NonCHAtoms 9
Electronegative Atoms 9
StereoCenters 9
Rotatable Bond 2
Rings Closures 3
Small Rings 3
Sp3Atoms 21
Amines 2
AlkylAmines 2
BasicNitrogens 2
StereoCon this enantiomer

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