YI7
Summary
| Name: | (3aM,9S,15R)-4-chloro-3-ethyl-7-{3-[(6-fluoronaphthalen-1-yl)oxy]propyl}-2-methyl-15-[2-(morpholin-4-yl)ethyl]-2,10,11,12,13,15-hexahydropyrazolo[4',3':9,10][1,6]oxazacycloundecino[8,7,6-hi]indole-8-carboxylic acid |
| Formula: | C39 H44 Cl F N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 703.242 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3aM,9S,15R)-4-chloro-3-ethyl-7-{3-[(6-fluoronaphthalen-1-yl)oxy]propyl}-2-methyl-15-[2-(morpholin-4-yl)ethyl]-2,10,11,12,13,15-hexahydropyrazolo[4',3':9,10][1,6]oxazacycloundecino[8,7,6-hi]indole-8-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1ccc2c(c1)cccc2OCCCc1c2ccc(Cl)c3c4c(CC)n(C)nc4C(CCN4CCOCC4)OCCCCn(c1C(=O)O)c23 |
| InChI | InChI | 1.06 | InChI=1S/C39H44ClFN4O5/c1-3-31-35-34-30(40)14-13-29-28(9-7-21-49-32-10-6-8-25-24-26(41)11-12-27(25)32)38(39(46)47)45(37(29)34)16-4-5-20-50-33(36(35)42-43(31)2)15-17-44-18-22-48-23-19-44/h6,8,10-14,24,33H,3-5,7,9,15-23H2,1-2H3,(H,46,47)/t33-/m1/s1 |
| InChIKey | InChI | 1.06 | RQXSLNDYCDRXAC-MGBGTMOVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1n(C)nc2[C@@H](CCN3CCOCC3)OCCCCn4c(C(O)=O)c(CCCOc5cccc6cc(F)ccc56)c7ccc(Cl)c(c47)c12 |
| SMILES | CACTVS | 3.385 | CCc1n(C)nc2[CH](CCN3CCOCC3)OCCCCn4c(C(O)=O)c(CCCOc5cccc6cc(F)ccc56)c7ccc(Cl)c(c47)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c-2c(nn1C)[C@H](OCCCCn3c4c2c(ccc4c(c3C(=O)O)CCCOc5cccc6c5ccc(c6)F)Cl)CCN7CCOCC7 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c-2c(nn1C)C(OCCCCn3c4c2c(ccc4c(c3C(=O)O)CCCOc5cccc6c5ccc(c6)F)Cl)CCN7CCOCC7 |
