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
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: high | Reproductive effective: none
| Property | Value |
| 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 |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 | ChemrytIQ |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 | ChemrytIQ |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 | ChemrytIQ |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 | ChemrytIQ |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 | ChemrytIQ |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 | ChemrytIQ |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 | ChemrytIQ |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 | ChemrytIQ |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 | ChemrytIQ |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 | ChemrytIQ |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 | ChemrytIQ |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 | ChemrytIQ |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 | ChemrytIQ |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 | ChemrytIQ |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 | ChemrytIQ |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 | ChemrytIQ |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 | ChemrytIQ |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 | ChemrytIQ |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 | ChemrytIQ |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 | ChemrytIQ |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 | ChemrytIQ |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 | ChemrytIQ |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 | ChemrytIQ |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 | ChemrytIQ |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 | ChemrytIQ |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 | ChemrytIQ |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 | ChemrytIQ |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 | ChemrytIQ |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 | ChemrytIQ |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 | ChemrytIQ |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 | ChemrytIQ |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 | ChemrytIQ |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 | ChemrytIQ |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 | ChemrytIQ |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 | ChemrytIQ |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 | ChemrytIQ |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 | ChemrytIQ |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 | ChemrytIQ |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 | ChemrytIQ |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 | ChemrytIQ |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 | ChemrytIQ |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 | ChemrytIQ |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 | ChemrytIQ |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 | ChemrytIQ |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 | ChemrytIQ |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 | ChemrytIQ |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 | ChemrytIQ |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 | ChemrytIQ |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 | ChemrytIQ |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 | ChemrytIQ |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 | ChemrytIQ |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 | ChemrytIQ |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 | ChemrytIQ |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 | ChemrytIQ |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 | ChemrytIQ |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 | ChemrytIQ |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 | ChemrytIQ |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 | ChemrytIQ |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 | ChemrytIQ |