A1AE1
Summary
| Name: | 1-cyclopropyl-7-(4-{4-[({[(3aR,4R,7R,8S,9S,10R,11R,13R,14E,15S,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-14-(methoxyimino)-3a,7,9,11,13,15-hexamethyl-2,6-dioxododecahydro-2H,4H-[1,3]dioxolo[4,5-c]oxacyclotetradecin-8-yl]oxy}carbonyl)amino]butyl}piperazin-1-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name) |
| Synonyms: | macrolone MCX-128 |
| Formula: | C54 H81 F N6 O15 |
| Formal charge: | 0 |
| Formula weight: | 1073.251 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-cyclopropyl-7-(4-{4-[({[(3aR,4R,7R,8S,9S,10R,11R,13R,14E,15S,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-14-(methoxyimino)-3a,7,9,11,13,15-hexamethyl-2,6-dioxododecahydro-2H,4H-[1,3]dioxolo[4,5-c]oxacyclotetradecin-8-yl]oxy}carbonyl)amino]butyl}piperazin-1-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | 1-cyclopropyl-7-[4-[4-[[(1~{R},2~{R},5~{R},6~{S},7~{S},8~{R},9~{R},11~{R},12~{E},13~{S},14~{R})-8-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-bis(oxidanylidene)-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxycarbonylamino]butyl]piperazin-1-yl]-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1=CN(C2CC2)c2cc(c(F)cc2C1=O)N1CCN(CC1)CCCCNC(=O)OC1C(C)C(=O)OC(CC)C2(C)OC(=O)OC2C(C)\C(=N\OC)C(C)CC(C)(OC)C(OC2OC(C)CC(N(C)C)C2O)C1C |
| InChI | InChI | 1.06 | InChI=1S/C54H81FN6O15/c1-13-41-54(8)47(75-52(68)76-54)31(4)42(57-70-12)29(2)27-53(7,69-11)46(74-50-44(63)40(58(9)10)24-30(3)71-50)32(5)45(33(6)49(66)72-41)73-51(67)56-18-14-15-19-59-20-22-60(23-21-59)39-26-38-35(25-37(39)55)43(62)36(48(64)65)28-61(38)34-16-17-34/h25-26,28-34,40-41,44-47,50,63H,13-24,27H2,1-12H3,(H,56,67)(H,64,65)/b57-42+/t29-,30-,31+,32+,33-,40+,41-,44-,45+,46-,47-,50+,53-,54-/m1/s1 |
| InChIKey | InChI | 1.06 | RVEYYYFSPNYNOZ-PXZPORDJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCCN2CCN(CC2)c3cc4N(C=C(C(O)=O)C(=O)c4cc3F)C5CC5)[C@H](C)[C@@H](O[C@@H]6O[C@H](C)C[C@@H]([C@H]6O)N(C)C)[C@@](C)(C[C@@H](C)\C(=N/OC)[C@H](C)[C@H]7OC(=O)O[C@]17C)OC |
| SMILES | CACTVS | 3.385 | CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCCN2CCN(CC2)c3cc4N(C=C(C(O)=O)C(=O)c4cc3F)C5CC5)[CH](C)[CH](O[CH]6O[CH](C)C[CH]([CH]6O)N(C)C)[C](C)(C[CH](C)C(=NOC)[CH](C)[CH]7OC(=O)O[C]17C)OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@@H]1[C@@]2([C@@H]([C@H](/C(=N/OC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)NCCCCN3CCN(CC3)c4cc5c(cc4F)C(=O)C(=CN5C6CC6)C(=O)O)C)O[C@H]7[C@@H]([C@H](C[C@H](O7)C)N(C)C)O)(C)OC)C)C)OC(=O)O2)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1C2(C(C(C(=NOC)C(CC(C(C(C(C(C(=O)O1)C)OC(=O)NCCCCN3CCN(CC3)c4cc5c(cc4F)C(=O)C(=CN5C6CC6)C(=O)O)C)OC7C(C(CC(O7)C)N(C)C)O)(C)OC)C)C)OC(=O)O2)C |
