A1CMG
Summary
| Name: | 17-chloranyl-33-fluoranyl-12-[2-(2-methoxyethoxy)ethyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.1^{4,7}.0^{11,15}.0^{16,21}.0^{20,24}.0^{30,35}]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid |
| Formula: | C40 H43 Cl F N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 760.316 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (15P,24S)-17-chloro-33-fluoro-12-[2-(2-methoxyethoxy)ethyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentaazaheptacyclo[27.7.1.1~4,7~.0~11,15~.0~16,21~.0~20,24~.0~30,35~]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid (non-preferred name) |
| OpenEye OEToolkits | 3.1.0.0 | 17-chloranyl-33-fluoranyl-12-[2-(2-methoxyethoxy)ethyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.1^{4,7}.0^{11,15}.0^{16,21}.0^{20,24}.0^{30,35}]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)c1c(C)c2c3c4c(CSCc5nn(C)c(CCc6cc7cc(F)ccc7c(OCCCn1c2ccc3Cl)c6)c5)n(CCOCCOC)nc4C |
| InChI | InChI | 1.06 | InChI=1S/C40H43ClFN5O5S/c1-24-36-33-11-10-32(41)38(36)37-25(2)43-47(13-15-51-17-16-50-4)34(37)23-53-22-29-21-30(45(3)44-29)8-6-26-18-27-20-28(42)7-9-31(27)35(19-26)52-14-5-12-46(33)39(24)40(48)49/h7,9-11,18-21H,5-6,8,12-17,22-23H2,1-4H3,(H,48,49) |
| InChIKey | InChI | 1.06 | LUVOYGUFQRWXGQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCCOCCn1nc(C)c2c1CSCc3cc(CCc4cc(OCCCn5c6ccc(Cl)c2c6c(C)c5C(O)=O)c7ccc(F)cc7c4)n(C)n3 |
| SMILES | CACTVS | 3.385 | COCCOCCn1nc(C)c2c1CSCc3cc(CCc4cc(OCCCn5c6ccc(Cl)c2c6c(C)c5C(O)=O)c7ccc(F)cc7c4)n(C)n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c2c3ccc(c2-c4c(nn(c4CSCc5cc(n(n5)C)CCc6cc7cc(ccc7c(c6)OCCCn3c1C(=O)O)F)CCOCCOC)C)Cl |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c2c3ccc(c2-c4c(nn(c4CSCc5cc(n(n5)C)CCc6cc7cc(ccc7c(c6)OCCCn3c1C(=O)O)F)CCOCCOC)C)Cl |
