(16E)-15-(Acetyloxy)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2-[methyl(2-me<NL>thylpropanoyl)amino]propanoate (non-preferred name)
CAS Number: 50499-79-1
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CC(C)C(N(C)C(C)C(OC(CC(N(C)c1cc(C(/C(/C)=C/C=CC(C(C2)(N3)O)OC)OC(C)=O)cc(OC)c1Cl)=O)C1(C)OC1C(C)C2OC3=O)=O)=O
Molecule Information
Mutagenic: none Tumorigenic: high Irritant: high
Formula
C38H52N3O12Cl
Molecular Weight
778.293
Drug-likeness
-5.3848
CAS
50499-79-1
InChI key
YKGZBVAXZWNQKS-UHFFFAOYSA-N
SMILES
CC(C)C(N(C)C(C)C(OC(CC(N(C)c1cc(C(/C(/C)=C/C=CC(C(C2)(N3)O)OC)OC(C)=O)cc(OC)c1Cl)=O)C1(C)OC1C(C)C2OC3=O)=O)=O
ChemrytIQ
CAS Information Snapshot
Mutagenic
none
Tumorigenic
high
Handling Watch
Irritant: high | Reproductive effective: none
| Property | Value |
| CAS Number | 50499-79-1 |
| Molecule Name | (16E)-15-(Acetyloxy)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2-[methyl(2-me<NL>thylpropanoyl)amino]propanoate (non-preferred name) |
| Molecular Formula | C38H52N3O12Cl |
| SMILES | CC(C)C(N(C)C(C)C(OC(CC(N(C)c1cc(C(/C(/C)=C/C=CC(C(C2)(N3)O)OC)OC(C)=O)cc(OC)c1Cl)=O)C1(C)OC1C(C)C2OC3=O)=O)=O |
| InChI | InChI=1S/C38H52ClN3O12/c1-19(2)34(45)41(8)22(5)35(46)53-29-17-30(44)42(9)25-15-24(16-26(49-10)31(25)39)32(51-23(6)43)20(3)13-12-14-28(50-11)38(48)18-27(52-36(47)40-38)21(4)33-37(29,7)54-33/h12-16,19,21-22,27-29,32-33,48H,17-18H2,1-11H3,(H,40,47) |
| InChI Key | YKGZBVAXZWNQKS-UHFFFAOYSA-N |
| CanonicalSyTyLFy | 7f75ab75672875e8 |
| TotalMolweight | 778.293 |
| Molecular Weight | 778.293 |
| MonoisotopicMass | 777.323954 |
| CLogP | 3.5816 |
| CLogS | -5.509 |
| H Acceptors | 15 |
| H Donors | 2 |
| TotalSurfaceArea | 577.4 |
| Relative PSA | 0.28492 |
| PolarSurfaceArea | 182.77 |
| Drug-likeness | -5.3848 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | oxiran/aziridine |
| Shape Index | 0.33333 |
| Molecula Flexibility | 0.42898 |
| Molecular Complexity | 1.0073 |
| Fragments | 1 |
| Non HAtoms | 54 |
| NonCHAtoms | 16 |
| Electronegative Atoms | 16 |
| StereoCenters | 9 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 30 |
| Symmetricatoms | 1 |
| Amides | 3 |
| StereoCon | unknown chirality |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 | ChemrytIQ |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 | ChemrytIQ |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 | ChemrytIQ |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 | ChemrytIQ |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 | ChemrytIQ |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 | ChemrytIQ |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 | ChemrytIQ |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 | ChemrytIQ |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 | ChemrytIQ |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 | ChemrytIQ |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 | ChemrytIQ |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 | ChemrytIQ |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 | ChemrytIQ |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 | ChemrytIQ |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 | ChemrytIQ |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 | ChemrytIQ |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 | ChemrytIQ |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 | ChemrytIQ |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 | ChemrytIQ |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 | ChemrytIQ |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 | ChemrytIQ |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 | ChemrytIQ |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 | ChemrytIQ |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 | ChemrytIQ |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 | ChemrytIQ |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 | 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 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 | ChemrytIQ |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 | ChemrytIQ |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 | ChemrytIQ |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 | ChemrytIQ |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 | ChemrytIQ |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 | ChemrytIQ |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 | ChemrytIQ |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 | ChemrytIQ |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 | ChemrytIQ |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 | ChemrytIQ |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 | ChemrytIQ |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 | ChemrytIQ |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 | ChemrytIQ |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 | ChemrytIQ |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 | ChemrytIQ |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 | ChemrytIQ |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 | ChemrytIQ |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 | ChemrytIQ |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 | ChemrytIQ |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 | ChemrytIQ |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 | ChemrytIQ |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 | ChemrytIQ |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 | ChemrytIQ |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 | ChemrytIQ |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 | ChemrytIQ |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 | ChemrytIQ |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 | ChemrytIQ |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 | ChemrytIQ |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 | ChemrytIQ |