A1AE0
Summary
| Name: | 1-cyclopropyl-7-{7-[({[(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]hept-1-yn-1-yl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name) |
| Synonyms: | macrolone MCX-91 |
| Formula: | C53 H76 N4 O15 |
| Formal charge: | 0 |
| Formula weight: | 1009.188 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-cyclopropyl-7-{7-[({[(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]hept-1-yn-1-yl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | 1-cyclopropyl-7-[7-[[(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]hept-1-ynyl]-4-oxidanylidene-quinoline-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1=CN(C2CC2)c2cc(ccc2C1=O)C#CCCCCCNC(=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/C53H76N4O15/c1-13-40-53(8)46(71-51(64)72-53)31(4)41(55-66-12)29(2)27-52(7,65-11)45(70-49-43(59)39(56(9)10)25-30(3)67-49)32(5)44(33(6)48(62)68-40)69-50(63)54-24-18-16-14-15-17-19-34-20-23-36-38(26-34)57(35-21-22-35)28-37(42(36)58)47(60)61/h20,23,26,28-33,35,39-40,43-46,49,59H,13-16,18,21-22,24-25,27H2,1-12H3,(H,54,63)(H,60,61)/b55-41+/t29-,30-,31+,32+,33-,39+,40-,43-,44+,45-,46-,49+,52-,53-/m1/s1 |
| InChIKey | InChI | 1.06 | TYNGZJWSKWCGOH-NPZJNIBRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCCCC#Cc2ccc3C(=O)C(=CN(C4CC4)c3c2)C(O)=O)[C@H](C)[C@@H](O[C@@H]5O[C@H](C)C[C@@H]([C@H]5O)N(C)C)[C@@](C)(C[C@@H](C)\C(=N/OC)[C@H](C)[C@H]6OC(=O)O[C@]16C)OC |
| SMILES | CACTVS | 3.385 | CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCCCC#Cc2ccc3C(=O)C(=CN(C4CC4)c3c2)C(O)=O)[CH](C)[CH](O[CH]5O[CH](C)C[CH]([CH]5O)N(C)C)[C](C)(C[CH](C)C(=NOC)[CH](C)[CH]6OC(=O)O[C]16C)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)NCCCCCC#Cc3ccc4c(c3)N(C=C(C4=O)C(=O)O)C5CC5)C)O[C@H]6[C@@H]([C@H](C[C@H](O6)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)NCCCCCC#Cc3ccc4c(c3)N(C=C(C4=O)C(=O)O)C5CC5)C)OC6C(C(CC(O6)C)N(C)C)O)(C)OC)C)C)OC(=O)O2)C |
