XBK
Summary
| Name: | 4,5-DE-EPOXYPIMARICIN |
| Formula: | C33 H47 N O12 |
| Formal charge: | 0 |
| Formula weight: | 649.726 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1R,3S,5E,7E,11R,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,25-trihydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-5,7,13,15,17,19-hexaene-24-carboxylic acid |
| OpenEye OEToolkits | 1.6.1 | (1S,3R,4E,6E,8E,10E,13R,16E,18E,21S,23R,25S,26R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-oxan-2-yl]oxy-21,23,25-trihydroxy-13-methyl-15-oxo-14,27-dioxabicyclo[21.3.1]heptacosa-4,6,8,10,16,18-hexaene-26-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C1C(O)CC3(O)OC1CC(OC2OC(C)C(O)C(N)C2O)C=CC=CC=CC=CCC(OC(=O)C=CC=CCC(O)C3)C |
| SMILES_CANONICAL | CACTVS | 3.352 | C[C@@H]1C/C=C/C=C/C=C/C=C/[C@@H](C[C@@H]2O[C@](O)(C[C@@H](O)C/C=C/C=C/C(=O)O1)C[C@H](O)[C@H]2C(O)=O)O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O |
| SMILES | CACTVS | 3.352 | C[CH]1CC=CC=CC=CC=C[CH](C[CH]2O[C](O)(C[CH](O)CC=CC=CC(=O)O1)C[CH](O)[CH]2C(O)=O)O[CH]3O[CH](C)[CH](O)[CH](N)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | C[C@@H]1C\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=C\C=C\C(=O)O1)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 | 1.6.1 | CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC=CC=CC(=O)O1)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O |
| InChI | InChI | 1.03 | InChI=1S/C33H47NO12/c1-20-13-9-6-4-3-5-7-11-15-23(45-32-30(39)28(34)29(38)21(2)44-32)17-25-27(31(40)41)24(36)19-33(42,46-25)18-22(35)14-10-8-12-16-26(37)43-20/h3-12,15-16,20-25,27-30,32,35-36,38-39,42H,13-14,17-19,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,9-6+,10-8+,15-11+,16-12+/t20-,21-,22+,23+,24+,25+,27-,28+,29-,30+,32+,33-/m1/s1 |
| InChIKey | InChI | 1.03 | SQKHCBHOKICFHY-FNNGFRNWSA-N |
