ZLV
Summary
| Name: | (3S,18S,20aR)-18-(6,6-dihydroxyoctyl)-1,5,6,7,8,18,19,20a-octahydro-4H-14,17-epiminoazeto[1,2-g][1,7,10,13]benzoxatriazacycloheptadecin-20(2H)-one |
| Formula: | C27 H40 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 484.631 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,18S,20aR)-18-(6,6-dihydroxyoctyl)-1,5,6,7,8,18,19,20a-octahydro-4H-14,17-epiminoazeto[1,2-g][1,7,10,13]benzoxatriazacycloheptadecin-20(2H)-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCC(O)(O)CCCCCC1NC(=O)C2CCN2CCCCCOc2ccccc2c2cnc1[NH]2 |
| InChI | InChI | 1.03 | InChI=1S/C27H40N4O4/c1-2-27(33,34)15-8-3-5-12-21-25-28-19-22(29-25)20-11-6-7-13-24(20)35-18-10-4-9-16-31-17-14-23(31)26(32)30-21/h6-7,11,13,19,21,23,33-34H,2-5,8-10,12,14-18H2,1H3,(H,28,29)(H,30,32)/t21-,23+/m0/s1 |
| InChIKey | InChI | 1.03 | UDDWOBRBECZUIE-JTHBVZDNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(O)(O)CCCCC[C@@H]1NC(=O)[C@H]2CCN2CCCCCOc3ccccc3c4[nH]c1nc4 |
| SMILES | CACTVS | 3.385 | CCC(O)(O)CCCCC[CH]1NC(=O)[CH]2CCN2CCCCCOc3ccccc3c4[nH]c1nc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(CCCCC[C@H]1c2[nH]c(cn2)-c3ccccc3OCCCCCN4CC[C@@H]4C(=O)N1)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(CCCCCC1c2[nH]c(cn2)-c3ccccc3OCCCCCN4CCC4C(=O)N1)(O)O |
