(12E,22Z)-3-(Dimethylcarbamoyl)-5,6,18,20-tetrahydroxy-14-methoxy-1,2,7,9,15,17,19,21,25-nonamethyl-10,26-dioxo-9,10-dihydro-1H-9,4-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[5,4-g]indol-16-yl a<NL>cetate
CAS Number: 21664-76-6
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CC(C(C(C)C(C(C)C(/C=C/OC(C)(C(c1c2c3c4c(C(N(C)C)=O)c(C)n3C)=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
C44H57N3O12
Molecular Weight
819.946
Drug-likeness
8.639
CAS
21664-76-6
InChI key
QZWJEJHMZMPGPH-UHFFFAOYSA-N
SMILES
CC(C(C(C)C(C(C)C(/C=C/OC(C)(C(c1c2c3c4c(C(N(C)C)=O)c(C)n3C)=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: none
| Property | Value |
| CAS Number | 21664-76-6 |
| Molecule Name | (12E,22Z)-3-(Dimethylcarbamoyl)-5,6,18,20-tetrahydroxy-14-methoxy-1,2,7,9,15,17,19,21,25-nonamethyl-10,26-dioxo-9,10-dihydro-1H-9,4-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[5,4-g]indol-16-yl a<NL>cetate |
| Molecular Formula | C44H57N3O12 |
| SMILES | CC(C(C(C)C(C(C)C(/C=C/OC(C)(C(c1c2c3c4c(C(N(C)C)=O)c(C)n3C)=O)Oc1c(C)c(O)c2c(O)c4NC(C(C)=C/C=C\C1C)=O)OC)OC(C)=O)O)C1O |
| InChI | InChI=1S/C44H57N3O12/c1-19-15-14-16-20(2)42(54)45-33-30-28(43(55)46(10)11)25(7)47(12)34(30)29-31(38(33)52)37(51)24(6)40-32(29)41(53)44(9,59-40)57-18-17-27(56-13)21(3)39(58-26(8)48)23(5)36(50)22(4)35(19)49/h14-19,21-23,27,35-36,39,49-52H,1-13H3,(H,45,54) |
| InChI Key | QZWJEJHMZMPGPH-UHFFFAOYSA-N |
| CanonicalSyTyLFy | 5a322f6a030ebcd0 |
| TotalMolweight | 819.946 |
| Molecular Weight | 819.946 |
| MonoisotopicMass | 819.394227 |
| CLogP | 5.3927 |
| CLogS | -7.082 |
| H Acceptors | 15 |
| H Donors | 5 |
| TotalSurfaceArea | 610.32 |
| Relative PSA | 0.27271 |
| PolarSurfaceArea | 206.32 |
| Drug-likeness | 8.639 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Shape Index | 0.32203 |
| Molecula Flexibility | 0.32512 |
| Molecular Complexity | 1.1008 |
| Fragments | 1 |
| Non HAtoms | 59 |
| NonCHAtoms | 15 |
| Electronegative Atoms | 15 |
| StereoCenters | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 13 |
| Sp3Atoms | 30 |
| Symmetricatoms | 1 |
| Amides | 2 |
| 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 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 | ChemrytIQ |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 | ChemrytIQ |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 | ChemrytIQ |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 | ChemrytIQ |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 | ChemrytIQ |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 | ChemrytIQ |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 | ChemrytIQ |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 | ChemrytIQ |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 | ChemrytIQ |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 | ChemrytIQ |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 | ChemrytIQ |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 | ChemrytIQ |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 | ChemrytIQ |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 | ChemrytIQ |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 | ChemrytIQ |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 | ChemrytIQ |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 | ChemrytIQ |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 | ChemrytIQ |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 | ChemrytIQ |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 | ChemrytIQ |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 | ChemrytIQ |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 | ChemrytIQ |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 | ChemrytIQ |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 | ChemrytIQ |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 | ChemrytIQ |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 | ChemrytIQ |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 | ChemrytIQ |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 | ChemrytIQ |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 | ChemrytIQ |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 | ChemrytIQ |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 | ChemrytIQ |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 | ChemrytIQ |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 | ChemrytIQ |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 | ChemrytIQ |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 | ChemrytIQ |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 | ChemrytIQ |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 | 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 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 | ChemrytIQ |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 | ChemrytIQ |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 | ChemrytIQ |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 | ChemrytIQ |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 | ChemrytIQ |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 | ChemrytIQ |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 | ChemrytIQ |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 | ChemrytIQ |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 | ChemrytIQ |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 | ChemrytIQ |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 | ChemrytIQ |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 | ChemrytIQ |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 | ChemrytIQ |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 | ChemrytIQ |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 | ChemrytIQ |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 | ChemrytIQ |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 | ChemrytIQ |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 | ChemrytIQ |