(12E,22E,24Z)-2-(Furan-2-yl)-5,6,18,20-tetrahydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-10,26-dioxo-3-phenyl-9,10-dihydro-3H-9,4-(epoxypentadeca[1,11,13]trienoimino)furo[2',3':7,8]naphtho[1,2-d]<NL>imidazol-16-yl acetate
CAS Number: 66780-94-7
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CC(C(C(C)C(C(C)C(/C=C/OC(C)(C(c1c2c(nc3-c4ccco4)c4n3-c3ccccc3)=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
C48H53N3O12
Molecular Weight
863.958
Drug-likeness
6.0651
CAS
66780-94-7
InChI key
NHZWNSKKYIURPD-UHFFFAOYSA-N
SMILES
CC(C(C(C)C(C(C)C(/C=C/OC(C)(C(c1c2c(nc3-c4ccco4)c4n3-c3ccccc3)=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 | 66780-94-7 |
| Molecule Name | (12E,22E,24Z)-2-(Furan-2-yl)-5,6,18,20-tetrahydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-10,26-dioxo-3-phenyl-9,10-dihydro-3H-9,4-(epoxypentadeca[1,11,13]trienoimino)furo[2',3':7,8]naphtho[1,2-d]<NL>imidazol-16-yl acetate |
| Molecular Formula | C48H53N3O12 |
| SMILES | CC(C(C(C)C(C(C)C(/C=C/OC(C)(C(c1c2c(nc3-c4ccco4)c4n3-c3ccccc3)=O)Oc1c(C)c(O)c2c(O)c4NC(/C(/C)=C\C=C\C1C)=O)OC)OC(C)=O)O)C1O |
| InChI | InChI=1S/C48H53N3O12/c1-23-15-13-16-24(2)47(58)50-37-38-36(49-46(32-19-14-21-60-32)51(38)30-17-11-10-12-18-30)33-34(42(37)56)41(55)28(6)44-35(33)45(57)48(8,63-44)61-22-20-31(59-9)25(3)43(62-29(7)52)27(5)40(54)26(4)39(23)53/h10-23,25-27,31,39-40,43,53-56H, |
| InChI Key | NHZWNSKKYIURPD-UHFFFAOYSA-N |
| CanonicalSyTyLFy | fc033b65b0cf1541 |
| TotalMolweight | 863.958 |
| Molecular Weight | 863.958 |
| MonoisotopicMass | 863.362927 |
| CLogP | 7.048 |
| CLogS | -11.878 |
| H Acceptors | 15 |
| H Donors | 5 |
| TotalSurfaceArea | 641.2 |
| Relative PSA | 0.27282 |
| PolarSurfaceArea | 212.04 |
| Drug-likeness | 6.0651 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Shape Index | 0.31746 |
| Molecula Flexibility | 0.28628 |
| Molecular Complexity | 1.1017 |
| Fragments | 1 |
| Non HAtoms | 63 |
| NonCHAtoms | 15 |
| Electronegative Atoms | 15 |
| StereoCenters | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 7 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 26 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon | unknown chirality |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 | ChemrytIQ |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 | ChemrytIQ |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 | ChemrytIQ |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 | ChemrytIQ |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 | ChemrytIQ |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 | ChemrytIQ |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 | ChemrytIQ |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 | ChemrytIQ |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 | ChemrytIQ |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 | ChemrytIQ |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 | ChemrytIQ |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 | ChemrytIQ |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 | ChemrytIQ |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 | ChemrytIQ |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 | ChemrytIQ |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 | ChemrytIQ |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 | ChemrytIQ |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 | ChemrytIQ |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 | ChemrytIQ |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 | ChemrytIQ |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 | ChemrytIQ |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 | ChemrytIQ |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 | ChemrytIQ |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 | ChemrytIQ |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 | ChemrytIQ |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 | ChemrytIQ |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 | ChemrytIQ |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 | ChemrytIQ |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 | ChemrytIQ |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 | ChemrytIQ |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 | ChemrytIQ |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 | ChemrytIQ |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 | ChemrytIQ |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 | ChemrytIQ |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 | ChemrytIQ |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 | ChemrytIQ |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 | ChemrytIQ |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 | ChemrytIQ |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 | ChemrytIQ |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 | ChemrytIQ |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 | ChemrytIQ |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 | ChemrytIQ |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 | ChemrytIQ |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 | ChemrytIQ |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 | ChemrytIQ |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 | ChemrytIQ |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 | ChemrytIQ |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 | ChemrytIQ |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 | ChemrytIQ |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 | ChemrytIQ |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 | ChemrytIQ |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 | ChemrytIQ |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 | ChemrytIQ |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 | ChemrytIQ |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 | ChemrytIQ |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 | ChemrytIQ |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 | ChemrytIQ |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 | ChemrytIQ |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 | ChemrytIQ |