A1AEZ
Summary
| Name: | 1-cyclopropyl-7-[(4-{[3-({(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-3a,7,9,11,13,15-hexamethyl-14-[({3-[5-(methylcarbamoyl)pyridin-3-yl]prop-2-yn-1-yl}oxy)imino]-2,6-dioxododecahydro-2H,4H-[1,3]dioxolo[4,5-c]oxacyclotetradecin-8-yl}oxy)-3-oxopropyl]amino}butyl)amino]-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name) |
| Synonyms: | macrolone MCX-66 |
| Formula: | C61 H84 F N7 O16 |
| Formal charge: | 0 |
| Formula weight: | 1190.355 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-cyclopropyl-7-[(4-{[3-({(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-3a,7,9,11,13,15-hexamethyl-14-[({3-[5-(methylcarbamoyl)pyridin-3-yl]prop-2-yn-1-yl}oxy)imino]-2,6-dioxododecahydro-2H,4H-[1,3]dioxolo[4,5-c]oxacyclotetradecin-8-yl}oxy)-3-oxopropyl]amino}butyl)amino]-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | 1-cyclopropyl-7-[4-[[3-[[(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-1,5,7,9,11,13-hexamethyl-12-[3-[5-(methylcarbamoyl)pyridin-3-yl]prop-2-ynoxyimino]-4,16-bis(oxidanylidene)-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-3-oxidanylidene-propyl]amino]butylamino]-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(NCCCCNCCC(=O)OC3C(C)C(=O)OC(CC)C4(C)OC(=O)OC4C(C)\C(=N\OCC#Cc4cc(cnc4)C(=O)NC)C(C)CC(C)(OC)C(OC4OC(C)CC(N(C)C)C4O)C3C)c(F)cc2C1=O |
| InChI | InChI | 1.06 | InChI=1S/C61H84FN7O16/c1-13-47-61(8)54(84-59(77)85-61)35(4)49(67-79-24-16-17-38-26-39(31-65-30-38)55(73)63-9)33(2)29-60(7,78-12)53(83-58-51(72)46(68(10)11)25-34(3)80-58)36(5)52(37(6)57(76)81-47)82-48(70)20-23-64-21-14-15-22-66-44-28-45-41(27-43(44)62)50(71)42(56(74)75)32-69(45)40-18-19-40/h26-28,30-37,40,46-47,51-54,58,64,66,72H,13-15,18-25,29H2,1-12H3,(H,63,73)(H,74,75)/b67-49+/t33-,34-,35+,36+,37-,46+,47-,51-,52+,53-,54-,58+,60-,61-/m1/s1 |
| InChIKey | InChI | 1.06 | QSECVVVQBOHDAY-AALAPHBKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CCNCCCCNc2cc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4)[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/OCC#Cc6cncc(c6)C(=O)NC)[C@H](C)[C@H]7OC(=O)O[C@]17C)OC |
| SMILES | CACTVS | 3.385 | CC[CH]1OC(=O)[CH](C)[CH](OC(=O)CCNCCCCNc2cc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4)[CH](C)[CH](O[CH]5O[CH](C)C[CH]([CH]5O)N(C)C)[C](C)(C[CH](C)C(=NOCC#Cc6cncc(c6)C(=O)NC)[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/OCC#Cc3cc(cnc3)C(=O)NC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)CCNCCCCNc4cc5c(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(=NOCC#Cc3cc(cnc3)C(=O)NC)C(CC(C(C(C(C(C(=O)O1)C)OC(=O)CCNCCCCNc4cc5c(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 |
