E5V
Summary
| Name: | (4S)-4-{(S)-hydroxy[(3R,6R)-6-(methoxymethyl)morpholin-3-yl]methyl}-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one |
| Formula: | C28 H39 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 513.626 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S)-4-{(S)-hydroxy[(3R,6R)-6-(methoxymethyl)morpholin-3-yl]methyl}-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one |
| OpenEye OEToolkits | 2.0.6 | (4~{S})-19-(methoxymethyl)-4-[(~{S})-[(3~{R},6~{R})-6-(methoxymethyl)morpholin-3-yl]-oxidanyl-methyl]-11-oxa-3,16-diazatricyclo[15.3.1.1^{6,10}]docosa-1(20),6(22),7,9,17(21),18-hexaen-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | COCC4OCC(C(C2Cc3cccc(OCCCCNc1cc(COC)cc(c1)C(N2)=O)c3)O)NC4 |
| InChI | InChI | 1.03 | InChI=1S/C28H39N3O6/c1-34-16-20-10-21-14-22(11-20)29-8-3-4-9-36-23-7-5-6-19(12-23)13-25(31-28(21)33)27(32)26-18-37-24(15-30-26)17-35-2/h5-7,10-12,14,24-27,29-30,32H,3-4,8-9,13,15-18H2,1-2H3,(H,31,33)/t24-,25+,26-,27+/m1/s1 |
| InChIKey | InChI | 1.03 | ZMVXRCDFLHBKCX-RAVGUYNFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC[C@H]1CN[C@H](CO1)[C@@H](O)[C@@H]2Cc3cccc(OCCCCNc4cc(COC)cc(c4)C(=O)N2)c3 |
| SMILES | CACTVS | 3.385 | COC[CH]1CN[CH](CO1)[CH](O)[CH]2Cc3cccc(OCCCCNc4cc(COC)cc(c4)C(=O)N2)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COCc1cc2cc(c1)NCCCCOc3cccc(c3)C[C@H](NC2=O)[C@@H]([C@H]4CO[C@H](CN4)COC)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | COCc1cc2cc(c1)NCCCCOc3cccc(c3)CC(NC2=O)C(C4COC(CN4)COC)O |
