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6-Hydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-14-{[3,4,6-trideoxy-3-(dimethylamino)hexopyranosyl]oxy}-1,9-dioxaspiro[2.13]hexadecan-12-yl 2,6-dideoxy-3-O-methylhexopyranoside--hydrogen chloride (1/1)

CAS Number: 6696-47-5
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C[C@H](C[C@@H]([C@H]1O)N(C)C)O[C@H]1O[C@@H]([C@@H](C)C[C@@]1(C([C@H](C)[C@H]([C@@H](C)[C@@H](C)OC([C@@H]2C)=O)O)=O)OC1)[C@@H](C)[C@@H]2O[C@@H](C[C@@H]1OC)O[C@@H](C)[C@@H]1O.Cl
Molecule Information
Mutagenic: high Tumorigenic: high Irritant: high
Formula
HCl.C35H61NO12
Molecular Weight
687.864
Drug-likeness
5.0292
CAS
6696-47-5
InChI key
CWYHZGJSHPPEHY-RUGKUCQZSA-N
SMILES
C[C@H](C[C@@H]([C@H]1O)N(C)C)O[C@H]1O[C@@H]([C@@H](C)C[C@@]1(C([C@H](C)[C@H]([C@@H](C)[C@@H](C)OC([C@@H]2C)=O)O)=O)OC1)[C@@H](C)[C@@H]2O[C@@H](C[C@@H]1OC)O[C@@H](C)[C@@H]1O.Cl
ChemrytIQ
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
high
Tumorigenic
high
Handling Watch
Irritant: high | Reproductive effective: none
PropertyValue
CAS Number 6696-47-5
Molecule Name 6-Hydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-14-{[3,4,6-trideoxy-3-(dimethylamino)hexopyranosyl]oxy}-1,9-dioxaspiro[2.13]hexadecan-12-yl 2,6-dideoxy-3-O-methylhexopyranoside--hydrogen chloride (1/1)
Molecular Formula HCl.C35H61NO12
SMILES C[C@H](C[C@@H]([C@H]1O)N(C)C)O[C@H]1O[C@@H]([C@@H](C)C[C@@]1(C([C@H](C)[C@H]([C@@H](C)[C@@H](C)OC([C@@H]2C)=O)O)=O)OC1)[C@@H](C)[C@@H]2O[C@@H](C[C@@H]1OC)O[C@@H](C)[C@@H]1O.Cl
InChI InChI=1S/C35H61NO12.ClH/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34;/h16-31,34,37-39H,12-15H2,1-11H3;1H/t16-,17+,18-,19+,20+,21+,22+,23-,24+,25+,26-,27
InChI Key CWYHZGJSHPPEHY-RUGKUCQZSA-N
CanonicalSyTyLFy 645e92243365e977
TotalMolweight 724.325
Molecular Weight 687.864
MonoisotopicMass 687.419379
CLogP 1.4733
CLogS -3.69
H Acceptors 13
H Donors 3
TotalSurfaceArea 514.81
Relative PSA 0.28473
PolarSurfaceArea 165.98
Drug-likeness 5.0292
Mutagenic high
Tumorigenic high
Reproductive Effective none
Irritant high
Nasty Functions oxiran/aziridine
Shape Index 0.3125
Molecula Flexibility 0.34387
Molecular Complexity 0.97001
Fragments 2
Non HAtoms 48
NonCHAtoms 13
Electronegative Atoms 13
StereoCenters 18
Rotatable Bond 6
Rings Closures 4
Small Rings 3
Sp3Atoms 44
Symmetricatoms 1
Amines 1
AlkylAmines 1
BasicNitrogens 1
StereoCon this enantiomer

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