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Cephaeline dihydrochloride heptahydrate

CAS Number: 6487-30-5
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CC[C@@H]1[C@@H](C[C@H]2NCCc(cc3O)c2cc3OC)C[C@@H](c(c(CC2)c3)cc(OC)c3OC)N2C1.O.O.O.O.O.O.O.Cl.Cl
Molecule Information
Mutagenic: none Tumorigenic: high Irritant: high
Formula
HCl.HCl.C28H38N2O4.H2O.H2O.H2O.H2O.H2O.H2O.H2O
Molecular Weight
466.62
Drug-likeness
3.8271
CAS
6487-30-5
InChI key
DFAXGZYTCIFHEW-WGFNCCOVSA-N
SMILES
CC[C@@H]1[C@@H](C[C@H]2NCCc(cc3O)c2cc3OC)C[C@@H](c(c(CC2)c3)cc(OC)c3OC)N2C1.O.O.O.O.O.O.O.Cl.Cl
ChemrytIQ
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
high
Handling Watch
Irritant: high | Reproductive effective: none
PropertyValue
CAS Number 6487-30-5
Molecule Name Cephaeline dihydrochloride heptahydrate
Molecular Formula HCl.HCl.C28H38N2O4.H2O.H2O.H2O.H2O.H2O.H2O.H2O
SMILES CC[C@@H]1[C@@H](C[C@H]2NCCc(cc3O)c2cc3OC)C[C@@H](c(c(CC2)c3)cc(OC)c3OC)N2C1.O.O.O.O.O.O.O.Cl.Cl
InChI InChI=1S/C28H38N2O4.2ClH.7H2O/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23;;;;;;;;;/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3;2*1H;7*1H2/t17-,20-,23-,24+;;;;;;;;;/m1........./s1
InChI Key DFAXGZYTCIFHEW-WGFNCCOVSA-N
CanonicalSyTyLFy 4153796e90ff59f4
TotalMolweight 665.646
Molecular Weight 466.62
MonoisotopicMass 466.283158
CLogP 4.6338
CLogS -3.752
H Acceptors 6
H Donors 2
TotalSurfaceArea 359.75
Relative PSA 0.16153
PolarSurfaceArea 63.19
Drug-likeness 3.8271
Mutagenic none
Tumorigenic high
Reproductive Effective none
Irritant high
Shape Index 0.47059
Molecula Flexibility 0.29354
Molecular Complexity 0.94496
Fragments 10
Non HAtoms 34
NonCHAtoms 6
Electronegative Atoms 6
StereoCenters 4
Rotatable Bond 6
Rings Closures 5
Small Rings 5
Aromatic Rings 2
Aromatic Atoms 12
Sp3Atoms 22
Amines 2
AlkylAmines 2
BasicNitrogens 2
StereoCon this enantiomer

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