(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 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 | ChemrytIQ |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 | ChemrytIQ |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 | ChemrytIQ |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 | ChemrytIQ |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 | ChemrytIQ |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 | ChemrytIQ |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 | ChemrytIQ |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 | ChemrytIQ |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 | ChemrytIQ |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 | ChemrytIQ |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 | ChemrytIQ |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 | ChemrytIQ |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 | ChemrytIQ |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 | ChemrytIQ |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 | ChemrytIQ |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 | ChemrytIQ |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 | ChemrytIQ |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 | ChemrytIQ |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 | ChemrytIQ |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 | ChemrytIQ |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 | ChemrytIQ |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 | ChemrytIQ |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 | ChemrytIQ |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 | ChemrytIQ |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 | ChemrytIQ |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 | ChemrytIQ |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 | ChemrytIQ |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 | ChemrytIQ |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 | ChemrytIQ |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 | ChemrytIQ |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 | ChemrytIQ |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 | ChemrytIQ |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 | ChemrytIQ |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 | ChemrytIQ |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 | ChemrytIQ |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 | ChemrytIQ |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 | ChemrytIQ |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 | ChemrytIQ |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 | ChemrytIQ |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 | ChemrytIQ |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 | ChemrytIQ |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 | ChemrytIQ |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 | ChemrytIQ |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 | ChemrytIQ |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 | ChemrytIQ |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 | ChemrytIQ |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 | ChemrytIQ |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 | ChemrytIQ |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 | ChemrytIQ |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 | ChemrytIQ |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 | ChemrytIQ |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 | ChemrytIQ |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 | ChemrytIQ |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 | ChemrytIQ |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 | ChemrytIQ |