7-(Acetyloxy)-6-(carboxyoxy)-14,16,20-trihydroxy-4-methyl-15-[(2-methylbutanoyl)oxy]-4,9-epoxycevan-3-yl 2-hydroxy-2-methylbutanoate--hydrogen chloride (1/1)
CAS Number: 58445-86-6
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CCC(C)C(O[C@@H]([C@@H](C(C(CN1[C@H]2CC[C@H](C)C1)C1C[C@@](C3[C@@H]4OC(C)=O)([C@@](C)(CC5)C6[C@H]4OC(O)=O)O[C@]6(C)[C@H]5OC(C(C)(CC)O)=O)[C@]2(C)O)O)[C@@]13O)=O.Cl
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: low
Formula
HCl.C41H63NO14
Molecular Weight
793.944
Drug-likeness
5.5207
CAS
58445-86-6
InChI key
IVOGIYDJLMXXSV-KBDRPDBXSA-N
SMILES
CCC(C)C(O[C@@H]([C@@H](C(C(CN1[C@H]2CC[C@H](C)C1)C1C[C@@](C3[C@@H]4OC(C)=O)([C@@](C)(CC5)C6[C@H]4OC(O)=O)O[C@]6(C)[C@H]5OC(C(C)(CC)O)=O)[C@]2(C)O)O)[C@@]13O)=O.Cl
ChemrytIQ
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: low | Reproductive effective: none
| Property | Value |
| CAS Number | 58445-86-6 |
| Molecule Name | 7-(Acetyloxy)-6-(carboxyoxy)-14,16,20-trihydroxy-4-methyl-15-[(2-methylbutanoyl)oxy]-4,9-epoxycevan-3-yl 2-hydroxy-2-methylbutanoate--hydrogen chloride (1/1) |
| Molecular Formula | HCl.C41H63NO14 |
| SMILES | CCC(C)C(O[C@@H]([C@@H](C(C(CN1[C@H]2CC[C@H](C)C1)C1C[C@@](C3[C@@H]4OC(C)=O)([C@@](C)(CC5)C6[C@H]4OC(O)=O)O[C@]6(C)[C@H]5OC(C(C)(CC)O)=O)[C@]2(C)O)O)[C@@]13O)=O.Cl |
| InChI | InChI=1S/C41H63NO14.ClH/c1-10-20(4)33(45)55-32-27(44)26-22(18-42-17-19(3)12-13-24(42)38(26,8)50)23-16-40-31(41(23,32)51)29(52-21(5)43)28(54-35(47)48)30-36(40,6)15-14-25(39(30,9)56-40)53-34(46)37(7,49)11-2;/h19-20,22-32,44,49-51H,10-18H2,1-9H3,(H,47,48);1H |
| InChI Key | IVOGIYDJLMXXSV-KBDRPDBXSA-N |
| CanonicalSyTyLFy | c911415f9a72a883 |
| TotalMolweight | 830.405 |
| Molecular Weight | 793.944 |
| MonoisotopicMass | 793.424859 |
| CLogP | 1.5663 |
| CLogS | -5.431 |
| H Acceptors | 15 |
| H Donors | 5 |
| TotalSurfaceArea | 541.19 |
| Relative PSA | 0.31636 |
| PolarSurfaceArea | 218.82 |
| Drug-likeness | 5.5207 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Shape Index | 0.30357 |
| Molecula Flexibility | 0.27903 |
| Molecular Complexity | 1.1693 |
| Fragments | 2 |
| Non HAtoms | 56 |
| NonCHAtoms | 15 |
| Electronegative Atoms | 15 |
| StereoCenters | 19 |
| Rotatable Bond | 12 |
| Rings Closures | 7 |
| Small Rings | 9 |
| Sp3Atoms | 48 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 | ChemrytIQ |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 | ChemrytIQ |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 | ChemrytIQ |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 | ChemrytIQ |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 | ChemrytIQ |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 | ChemrytIQ |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 | ChemrytIQ |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 | ChemrytIQ |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 | ChemrytIQ |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 | ChemrytIQ |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 | ChemrytIQ |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 | ChemrytIQ |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 | ChemrytIQ |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 | ChemrytIQ |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 | ChemrytIQ |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 | ChemrytIQ |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 | ChemrytIQ |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 | ChemrytIQ |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 | ChemrytIQ |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 | ChemrytIQ |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 | ChemrytIQ |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 | ChemrytIQ |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 | ChemrytIQ |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 | ChemrytIQ |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 | ChemrytIQ |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 | ChemrytIQ |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 | ChemrytIQ |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 | ChemrytIQ |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 | ChemrytIQ |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 | ChemrytIQ |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 | ChemrytIQ |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 | ChemrytIQ |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 | ChemrytIQ |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 | ChemrytIQ |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 | ChemrytIQ |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 | ChemrytIQ |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 | ChemrytIQ |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 | ChemrytIQ |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 | ChemrytIQ |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 | ChemrytIQ |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 | ChemrytIQ |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 | ChemrytIQ |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 | ChemrytIQ |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 | ChemrytIQ |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 | ChemrytIQ |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 | ChemrytIQ |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 | ChemrytIQ |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 | ChemrytIQ |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 | ChemrytIQ |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 | ChemrytIQ |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 | ChemrytIQ |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 | ChemrytIQ |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 | ChemrytIQ |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 | ChemrytIQ |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 | ChemrytIQ |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 | ChemrytIQ |