HTV
Summary
| Name: | 1-O-{6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid |
| Formula: | C25 H24 Cl N O9 |
| Formal charge: | 0 |
| Formula weight: | 517.912 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-O-{6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid |
| OpenEye OEToolkits | 2.0.6 | (2~{S},3~{S},4~{S},5~{R},6~{S})-6-[[6-chloranyl-5-[4-(1-oxidanylcyclobutyl)phenyl]-1~{H}-indol-3-yl]carbonyloxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c4c(ccc(c1cc2c(cc1Cl)ncc2C(=O)OC3C(C(O)C(C(O3)C(O)=O)O)O)c4)C5(CCC5)O |
| InChI | InChI | 1.03 | InChI=1S/C25H24ClNO9/c26-16-9-17-14(8-13(16)11-2-4-12(5-3-11)25(34)6-1-7-25)15(10-27-17)23(33)36-24-20(30)18(28)19(29)21(35-24)22(31)32/h2-5,8-10,18-21,24,27-30,34H,1,6-7H2,(H,31,32)/t18-,19-,20+,21-,24-/m0/s1 |
| InChIKey | InChI | 1.03 | LTLTUJCGZGVBTO-DCIKREJASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)OC(=O)c2c[nH]c3cc(Cl)c(cc23)c4ccc(cc4)C5(O)CCC5 |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)OC(=O)c2c[nH]c3cc(Cl)c(cc23)c4ccc(cc4)C5(O)CCC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1c2cc3c(cc2Cl)[nH]cc3C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C5(CCC5)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1c2cc3c(cc2Cl)[nH]cc3C(=O)OC4C(C(C(C(O4)C(=O)O)O)O)O)C5(CCC5)O |
