Menu

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
Structure Viewer
Loading molecule structure...
Open the 3D tab to load the molecule viewer
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

Related CAS

Randomized CAS records for additional exploration.

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness ChemrytIQ
1000-36-8nonenonenoneC11H25O3P236.29-27.011 ChemrytIQ
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311 ChemrytIQ
100-53-8nonehighhighC7H8S124.207-6.3177 ChemrytIQ
100-22-1highhighnoneC10H16N2164.2510.40939 ChemrytIQ
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136 ChemrytIQ
100-99-2nonenonelowC12H27Al198.328-22.009 ChemrytIQ
1000284-35-4nonenonehighC16H24O4280.363-11.936 ChemrytIQ
100-40-3nonenonehighC8H12108.183-9.1684 ChemrytIQ
100004-92-0nonenonenoneC16H11NO2249.268-1.5746 ChemrytIQ
100010-21-7nonenonenoneC14H21NO219.327-4.2999 ChemrytIQ
100031-88-7nonenonehighC10H30O3Si4310.689-53.619 ChemrytIQ
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326 ChemrytIQ
100012-67-7highhighhighC12H12O5236.222-19.846 ChemrytIQ
100-96-9highnonenoneC7H10N2O138.169-1.7412 ChemrytIQ
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951 ChemrytIQ
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885 ChemrytIQ
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141 ChemrytIQ
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052 ChemrytIQ
100-33-4nonenonenoneC19H24N4O2340.426-7.2784 ChemrytIQ
100-48-1nonenonenoneC6H4N2104.112-6.0498 ChemrytIQ
1000018-26-7nonenonenoneC16H23NO3277.363-15.052 ChemrytIQ
1000-58-4highhighhighC4H8Cl4Si226.006-54.611 ChemrytIQ
1000068-25-6nonenonenoneC13H15NO4BF279.074-46.077 ChemrytIQ
1000-40-4highnonelowC10H24S2Sn327.143-7.0269 ChemrytIQ
1000284-53-6nonenonehighC18H36O2284.482-15.583 ChemrytIQ
100-20-9highnonelowC8H4O2Cl2203.024-10.706 ChemrytIQ
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762 ChemrytIQ
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356 ChemrytIQ
100-23-2nonehighnoneC8H10N2O2166.179-5.0759 ChemrytIQ
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907 ChemrytIQ
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949 ChemrytIQ
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179 ChemrytIQ
1000-70-0nonelowhighC7H18N2Si2186.406-43.673 ChemrytIQ
100011-01-6nonenonenoneC9H18O2158.24-2.3462 ChemrytIQ
017257-81-7nonenonenoneC6H10O2114.1430.9106 ChemrytIQ
100007-54-3nonenonenoneC28H30O13574.533-1.9839 ChemrytIQ
1000160-75-7nonenonelowC14H17O2BS260.164-20.35 ChemrytIQ
10003-69-7nonenonenoneC10H14O8S4390.4770.2775 ChemrytIQ
100009-23-2nonenonehighC17H22226.362-9.7346 ChemrytIQ
100031-92-3nonenonehighC10H30OSi4278.691-53.619 ChemrytIQ
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568 ChemrytIQ
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124 ChemrytIQ
100018-96-0highhighnoneC20H39O2I438.428-31.232 ChemrytIQ
100-86-7nonenonenoneC10H14O150.22-2.4187 ChemrytIQ
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216 ChemrytIQ
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121 ChemrytIQ
10001-13-5nonenonehighC12H22N2O210.323.9217 ChemrytIQ
100-28-7highlowlowC7H4N2O3164.12-21.552 ChemrytIQ
100019-40-7nonenonenoneC14H15NO3245.277-1.947 ChemrytIQ
10001-51-1nonenonenoneC9H18N2O170.2555.9677 ChemrytIQ
100-27-6lownonenoneC8H9NO3167.163-9.2735 ChemrytIQ
100007-67-8highnonelowC5H7OClF2156.559-12.702 ChemrytIQ
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074 ChemrytIQ
1000018-48-3nonenonenoneC12H15NO4S269.321.5148 ChemrytIQ
100-51-6highhighhighC7H8O108.14-2.2456 ChemrytIQ
100004-78-2nonenonenoneC16H11NO2249.268-1.5746 ChemrytIQ
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866 ChemrytIQ
1000-00-6nonenonehighC10H26OSi2218.487-62.76 ChemrytIQ
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793 ChemrytIQ
1000-83-5lowhighhighC2H6N2OS106.149-2.264 ChemrytIQ