5IS
(1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-6-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18,21-hexaene-8,23-dione
| Created: | 2021-07-20 |
| Last modified: | 2021-12-08 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 73 |
| Chiral Atom Count | 6 |
| Bond Count | 76 |
| Aromatic Bond Count | 6 |
Chemical Component Summary | |
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| Name | (1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-6-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18,21-hexaene-8,23-dione |
| Systematic Name (OpenEye OEToolkits) | n/a |
| Formula | C28 H35 Cl N2 O7 |
| Molecular Weight | 547.04 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC1C2CC(=NC(=O)O2)C(OC)C=CC=C(C)Cc2cc(c(Cl)c(OC)c2)N(C)C(=O)CC(O)C2(C)OC12 |
| SMILES | CACTVS | 3.385 | CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](O)[C]3(C)O[CH]3[CH](C)[CH]4CC1=NC(=O)O4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C2CC(=NC(=O)O2)C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O4)C)O)C)C)OC |
| Canonical SMILES | CACTVS | 3.385 | CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](O)[C@]3(C)O[C@H]3[C@H](C)[C@@H]4CC1=NC(=O)O4 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | C[C@@H]1[C@@H]2CC(=NC(=O)O2)[C@@H](/C=C/C=C(/Cc3cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)O)C)\C)OC |
| InChI | InChI | 1.03 | InChI=1S/C28H35ClN2O7/c1-15-8-7-9-20(35-5)18-13-21(37-27(34)30-18)16(2)26-28(3,38-26)23(32)14-24(33)31(4)19-11-17(10-15)12-22(36-6)25(19)29/h7-9,11-12,16,20-21,23,26,32H,10,13-14H2,1-6H3/b9-7+,15-8+/t16-,20-,21+,23+,26+,28+/m1/s1 |
| InChIKey | InChI | 1.03 | YXPMVCJXCZOODP-LLXVMWGLSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 162368302 |
