A1C3N
Summary
| Name: | (10R,14S,21P)-3,25-difluoro-16-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-23-hydroxy-10-methyl-5,6,10,11,12,13-hexahydro-4H-10,14-methano-21,18-(metheno)naphtho[1,8-no]pyrimido[4,5-i][1,3,8,12]oxatriazacyclononadecin-8(9H)-one |
| Formula: | C35 H37 F3 N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 662.701 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (10R,14S,21P)-3,25-difluoro-16-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-23-hydroxy-10-methyl-5,6,10,11,12,13-hexahydro-4H-10,14-methano-21,18-(metheno)naphtho[1,8-no]pyrimido[4,5-i][1,3,8,12]oxatriazacyclononadecin-8(9H)-one |
| OpenEye OEToolkits | 3.1.0.0 | (11~{S},15~{R})-23,32-bis(fluoranyl)-8-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-28-oxidanyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.1^{2,6}.1^{11,15}.0^{5,10}.0^{26,30}]dotriaconta-1(29),2,4,6(32),7,9,22(30),23,25,27-decaen-17-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | FC1CC2(CCCN2C1)COc1nc2N3CCCC(C)(NC(=O)OCCCc4c(F)ccc5cc(O)cc(c54)c4ncc2c(n1)c4F)C3 |
| InChI | InChI | 1.06 | InChI=1S/C35H37F3N6O4/c1-34-8-3-10-43(18-34)31-25-16-39-29(28(38)30(25)40-32(41-31)48-19-35-9-4-11-44(35)17-21(36)15-35)24-14-22(45)13-20-6-7-26(37)23(27(20)24)5-2-12-47-33(46)42-34/h6-7,13-14,16,21,45H,2-5,8-12,15,17-19H2,1H3,(H,42,46)/t21-,34-,35+/m1/s1 |
| InChIKey | InChI | 1.06 | MPOACACPVZTNNC-CRWXXVDISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@]12CCC[N@@](C1)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc6c(F)c(ncc36)c7cc(O)cc8ccc(F)c(CCCOC(=O)N2)c78 |
| SMILES | CACTVS | 3.385 | C[C]12CCC[N](C1)c3nc(OC[C]45CCCN4C[CH](F)C5)nc6c(F)c(ncc36)c7cc(O)cc8ccc(F)c(CCCOC(=O)N2)c78 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@@]12CCC[N@@](C1)c3c4cnc(c(c4nc(n3)OC[C@@]56CCCN5C[C@@H](C6)F)F)-c7cc(cc8c7c(c(cc8)F)CCCOC(=O)N2)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC12CCCN(C1)c3c4cnc(c(c4nc(n3)OCC56CCCN5CC(C6)F)F)-c7cc(cc8c7c(c(cc8)F)CCCOC(=O)N2)O |
