A1IHM
(2~{R},4~{R},5~{S},6~{S})-2-[(2~{R},3~{R})-3-[(2~{R},3~{S},4~{S},6~{S})-6-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[2-(octadecanoylamino)-3-oxidanyl-octadec-4-enoxy]-4,5-bis(oxidanyl)oxan-3-yl]oxy-5-oxidanyl-oxan-4-yl]oxy-3-azanyl-6-carboxy-4-oxidanyl-oxan-2-yl]-2,3-bis(oxidanyl)propoxy]-5-azanyl-4-oxidanyl-6-[(1~{R},2~{S})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid
| Created: | 2024-07-09 |
| Last modified: | 2025-05-21 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 244 |
| Chiral Atom Count | 27 |
| Bond Count | 248 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | (2~{R},4~{R},5~{S},6~{S})-2-[(2~{R},3~{R})-3-[(2~{R},3~{S},4~{S},6~{S})-6-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[2-(octadecanoylamino)-3-oxidanyl-octadec-4-enoxy]-4,5-bis(oxidanyl)oxan-3-yl]oxy-5-oxidanyl-oxan-4-yl]oxy-3-azanyl-6-carboxy-4-oxidanyl-oxan-2-yl]-2,3-bis(oxidanyl)propoxy]-5-azanyl-4-oxidanyl-6-[(1~{R},2~{S})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid |
| Systematic Name (OpenEye OEToolkits) | (2~{R},4~{R},5~{S},6~{S})-2-[(2~{R},3~{R})-3-[(2~{R},3~{S},4~{S},6~{S})-6-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[2-(octadecanoylamino)-3-oxidanyl-octadec-4-enoxy]-4,5-bis(oxidanyl)oxan-3-yl]oxy-5-oxidanyl-oxan-4-yl]oxy-3-azanyl-6-carboxy-4-oxidanyl-oxan-2-yl]-2,3-bis(oxidanyl)propoxy]-5-azanyl-4-oxidanyl-6-[(1~{R},2~{S})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid |
| Formula | C74 H134 N4 O32 |
| Molecular Weight | 1,591.863 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCCCCCC(=O)NC(CO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3NC(C)=O)[CH](O[C]4(C[CH](O)[CH](N)[CH](O4)[CH](O)[CH](O)CO[C]5(C[CH](O)[CH](N)[CH](O5)[CH](O)[CH](O)CO)C(O)=O)C(O)=O)[CH]2O)[CH](O)[CH]1O)C(O)C=CCCCCCCCCCCCCC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)OC4(CC(C(C(O4)C(C(COC5(CC(C(C(O5)C(C(CO)O)O)N)O)C(=O)O)O)O)N)O)C(=O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O |
| Canonical SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCCCCCC(=O)NC(CO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]4(C[C@H](O)[C@H](N)[C@@H](O4)[C@H](O)[C@H](O)CO[C@@]5(C[C@@H](O)[C@H](N)[C@H](O5)[C@H](O)[C@@H](O)CO)C(O)=O)C(O)=O)[C@@H]2O)[C@H](O)[C@H]1O)C(O)C=CCCCCCCCCCCCCC |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCCCC(=O)NC(CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]2[C@H]([C@H]([C@H]([C@@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@@H]([C@@H](O4)[C@@H]([C@@H](CO[C@@]5(C[C@H]([C@@H]([C@H](O5)[C@@H]([C@H](CO)O)O)N)O)C(=O)O)O)O)N)O)C(=O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O |
| InChI | InChI | 1.06 | InChI=1S/C74H134N4O32/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-52(89)78-43(44(84)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)40-101-69-61(95)60(94)63(50(38-81)104-69)106-70-62(96)67(64(51(39-82)105-70)107-68-55(77-42(3)83)59(93)58(92)49(37-80)103-68)110-74(72(99)100)35-46(86)54(76)66(109-74)57(91)48(88)41-102-73(71(97)98)34-45(85)53(75)65(108-73)56(90)47(87)36-79/h30,32,43-51,53-70,79-82,84-88,90-96H,4-29,31,33-41,75-76H2,1-3H3,(H,77,83)(H,78,89)(H,97,98)(H,99,100)/t43?,44?,45-,46+,47+,48-,49-,50-,51+,53+,54+,55-,56-,57-,58-,59-,60-,61-,62+,63+,64+,65+,66-,67-,68-,69+,70+,73-,74+/m1/s1 |
| InChIKey | InChI | 1.06 | FFILOTSTFMXQJC-UFEOOZISSA-N |
