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Potassium 4-[9-hydroxy-2-(5'-{6-hydroxy-3,5-dimethyl-6-[(propanoyloxy)methyl]oxan-2-yl}-2,3'-dimethyl[2,2'-bioxolan]-5-yl)-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2-methyl-3-(propanoyloxy)pentanoa<NL>te

CAS Number: 84799-02-0
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CCC(OC[C@]1(O)O[C@H]([C@@H](C[C@@H]2C)O[C@H]2[C@](C)(CC2)O[C@H]2[C@](C)(CC2)O[C@]2(C2)O[C@H]([C@@H](C)[C@H]([C@H](C)C([O-])=O)OC(CC)=O)[C@H](C)[C@H]2O)[C@@H](C)C[C@H]1C)=O.[K+]
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: high
Formula
K.C40H65O13
Molecular Weight
753.943
Drug-likeness
3.1913
CAS
84799-02-0
InChI key
OXNOQXLCECXEBU-HLKWZKCUSA-M
SMILES
CCC(OC[C@]1(O)O[C@H]([C@@H](C[C@@H]2C)O[C@H]2[C@](C)(CC2)O[C@H]2[C@](C)(CC2)O[C@]2(C2)O[C@H]([C@@H](C)[C@H]([C@H](C)C([O-])=O)OC(CC)=O)[C@H](C)[C@H]2O)[C@@H](C)C[C@H]1C)=O.[K+]
ChemrytIQ
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: high | Reproductive effective: none
PropertyValue
CAS Number 84799-02-0
Molecule Name Potassium 4-[9-hydroxy-2-(5'-{6-hydroxy-3,5-dimethyl-6-[(propanoyloxy)methyl]oxan-2-yl}-2,3'-dimethyl[2,2'-bioxolan]-5-yl)-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2-methyl-3-(propanoyloxy)pentanoa<NL>te
Molecular Formula K.C40H65O13
SMILES CCC(OC[C@]1(O)O[C@H]([C@@H](C[C@@H]2C)O[C@H]2[C@](C)(CC2)O[C@H]2[C@](C)(CC2)O[C@]2(C2)O[C@H]([C@@H](C)[C@H]([C@H](C)C([O-])=O)OC(CC)=O)[C@H](C)[C@H]2O)[C@@H](C)C[C@H]1C)=O.[K+]
InChI InChI=1S/C40H66O13.K/c1-11-30(42)47-20-40(46)23(5)17-21(3)32(52-40)28-18-22(4)35(48-28)38(10)14-13-29(50-38)37(9)15-16-39(53-37)19-27(41)24(6)34(51-39)25(7)33(26(8)36(44)45)49-31(43)12-2;/h21-29,32-35,41,46H,11-20H2,1-10H3,(H,44,45);/q;+1/p-1/t21-,22-,23-
InChI Key OXNOQXLCECXEBU-HLKWZKCUSA-M
CanonicalSyTyLFy 3dde84f6a87c0198
TotalMolweight 793.041
Molecular Weight 753.943
MonoisotopicMass 753.44252
CLogP 1.6386
CLogS -6.352
H Acceptors 13
H Donors 2
TotalSurfaceArea 553.82
Relative PSA 0.27012
PolarSurfaceArea 179.34
Drug-likeness 3.1913
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant high
Shape Index 0.4717
Molecula Flexibility 0.44505
Molecular Complexity 1.0251
Fragments 2
Non HAtoms 53
NonCHAtoms 13
Electronegative Atoms 13
StereoCenters 17
Rotatable Bond 14
Rings Closures 5
Small Rings 5
Sp3Atoms 47
AcidicOxygens 1
StereoCon this enantiomer

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