(12E,22Z)-3-Acetyl-1-[(4-bromophenyl)methyl]-5,6,18,20-tetrahydroxy-14-methoxy-2,7,9,15,17,19,21,25-octamethyl-10,26-dioxo-9,10-dihydro-1H-9,4-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[5,4-g]in<NL>dol-16-yl acetate
CAS Number: 38601-82-0
Structure Viewer
Loading molecule structure...
Open the 3D tab to load the molecule viewer
CC(C(C(C)C(C(C)C(/C=C/OC(C)(C(c1c2c3c4c(C(C)=O)c(C)n3Cc(cc3)ccc3Br)=O)Oc1c(C)c(O)c2c(O)c4NC(C(C)=C/C=C\C1C)=O)OC)OC(C)=O)O)C1O
Molecule Information
Mutagenic: high Tumorigenic: high Irritant: high
Formula
C49H57N2O12Br
Molecular Weight
945.898
Drug-likeness
5.3704
CAS
38601-82-0
InChI key
RGHYKKXXGPXPTJ-UHFFFAOYSA-N
SMILES
CC(C(C(C)C(C(C)C(/C=C/OC(C)(C(c1c2c3c4c(C(C)=O)c(C)n3Cc(cc3)ccc3Br)=O)Oc1c(C)c(O)c2c(O)c4NC(C(C)=C/C=C\C1C)=O)OC)OC(C)=O)O)C1O
ChemrytIQ
CAS Information Snapshot
Mutagenic
high
Tumorigenic
high
Handling Watch
Irritant: high | Reproductive effective: high
| Property | Value |
| CAS Number | 38601-82-0 |
| Molecule Name | (12E,22Z)-3-Acetyl-1-[(4-bromophenyl)methyl]-5,6,18,20-tetrahydroxy-14-methoxy-2,7,9,15,17,19,21,25-octamethyl-10,26-dioxo-9,10-dihydro-1H-9,4-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[5,4-g]in<NL>dol-16-yl acetate |
| Molecular Formula | C49H57N2O12Br |
| SMILES | CC(C(C(C)C(C(C)C(/C=C/OC(C)(C(c1c2c3c4c(C(C)=O)c(C)n3Cc(cc3)ccc3Br)=O)Oc1c(C)c(O)c2c(O)c4NC(C(C)=C/C=C\C1C)=O)OC)OC(C)=O)O)C1O |
| InChI | InChI=1S/C49H57BrN2O12/c1-22-13-12-14-23(2)48(60)51-39-36-34(29(8)53)28(7)52(21-31-15-17-32(50)18-16-31)40(36)35-37(44(39)58)43(57)27(6)46-38(35)47(59)49(10,64-46)62-20-19-33(61-11)24(3)45(63-30(9)54)26(5)42(56)25(4)41(22)55/h12-20,22,24-26,33,41-42,45,55 |
| InChI Key | RGHYKKXXGPXPTJ-UHFFFAOYSA-N |
| CanonicalSyTyLFy | 1638a9a0adc16f57 |
| TotalMolweight | 945.898 |
| Molecular Weight | 945.898 |
| MonoisotopicMass | 944.309489 |
| CLogP | 7.6413 |
| CLogS | -9.747 |
| H Acceptors | 14 |
| H Donors | 5 |
| TotalSurfaceArea | 667.65 |
| Relative PSA | 0.24398 |
| PolarSurfaceArea | 203.08 |
| Drug-likeness | 5.3704 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Shape Index | 0.32813 |
| Molecula Flexibility | 0.32403 |
| Molecular Complexity | 1.1018 |
| Fragments | 1 |
| Non HAtoms | 64 |
| NonCHAtoms | 15 |
| Electronegative Atoms | 15 |
| StereoCenters | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 6 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 29 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | unknown chirality |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 | ChemrytIQ |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 | ChemrytIQ |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 | ChemrytIQ |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 | ChemrytIQ |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 | ChemrytIQ |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 | ChemrytIQ |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 | ChemrytIQ |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 | ChemrytIQ |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 | ChemrytIQ |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 | ChemrytIQ |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 | ChemrytIQ |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 | ChemrytIQ |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 | ChemrytIQ |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 | ChemrytIQ |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 | ChemrytIQ |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 | ChemrytIQ |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 | ChemrytIQ |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 | ChemrytIQ |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 | ChemrytIQ |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 | ChemrytIQ |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 | ChemrytIQ |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 | ChemrytIQ |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 | ChemrytIQ |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 | ChemrytIQ |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 | ChemrytIQ |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 | ChemrytIQ |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 | ChemrytIQ |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 | ChemrytIQ |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 | ChemrytIQ |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 | ChemrytIQ |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 | ChemrytIQ |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 | ChemrytIQ |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 | ChemrytIQ |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 | ChemrytIQ |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 | ChemrytIQ |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 | ChemrytIQ |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 | ChemrytIQ |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 | ChemrytIQ |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 | ChemrytIQ |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 | ChemrytIQ |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 | ChemrytIQ |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 | ChemrytIQ |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 | ChemrytIQ |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 | ChemrytIQ |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 | ChemrytIQ |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 | ChemrytIQ |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 | ChemrytIQ |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 | ChemrytIQ |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 | ChemrytIQ |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 | ChemrytIQ |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 | ChemrytIQ |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 | ChemrytIQ |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 | ChemrytIQ |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 | ChemrytIQ |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 | ChemrytIQ |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 | ChemrytIQ |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 | ChemrytIQ |