4UH
Summary
| Name: | Amphotericin B |
| Synonyms: | (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid |
| Formula: | C47 H73 N O17 |
| Formal charge: | 0 |
| Formula weight: | 924.079 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (1~{R},3~{S},5~{R},6~{R},9~{R},11~{R},15~{S},16~{R},17~{R},18~{S},19~{E},21~{E},23~{E},25~{E},27~{E},29~{E},31~{E},33~{R},35~{S},36~{R},37~{S})-33-[(2~{R},3~{S},4~{S},5~{S},6~{R})-4-azanyl-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-15,16,18-trimethyl-1,3,5,6,9,11,17,37-octakis(oxidanyl)-13-oxidanylidene-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1C(O)CC2(O)CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)C=CC=CC=CC=CC=CC=CC=CC(OC3OC(C)C(O)C(N)C3O)CC1O2 |
| InChI | InChI | 1.06 | InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1 |
| InChIKey | InChI | 1.06 | APKFDSVGJQXUKY-INPOYWNPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1O[C@@H](O[C@@H]/2C[C@@H]3O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)\C=C\C=C\C=C\C=C\C=C\C=C\C=C/2)C[C@H](O)[C@H]3C(O)=O)[C@@H](O)[C@@H](N)[C@@H]1O |
| SMILES | CACTVS | 3.385 | C[CH]1O[CH](O[CH]2C[CH]3O[C](O)(C[CH](O)C[CH](O)[CH](O)CC[CH](O)C[CH](O)CC(=O)O[CH](C)[CH](C)[CH](O)[CH](C)C=CC=CC=CC=CC=CC=CC=C2)C[CH](O)[CH]3C(O)=O)[CH](O)[CH](N)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O |
