A1BNA
Summary
| Name: | (2S)-methoxy[(2R,3S)-3,5,7,10-tetrahydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]acetic acid |
| Formula: | C18 H18 O8 |
| Formal charge: | 0 |
| Formula weight: | 362.331 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2S)-methoxy[(2R,3S)-3,5,7,10-tetrahydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]acetic acid |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-2-methoxy-2-[(2~{R},3~{S})-6-methyl-3,5,7,10-tetrakis(oxidanyl)-4-oxidanylidene-2,3-dihydro-1~{H}-anthracen-2-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)C(OC)C1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C(=O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C18H18O8/c1-6-10(19)5-8-3-7-4-9(17(26-2)18(24)25)14(21)16(23)12(7)15(22)11(8)13(6)20/h3,5,9,14,17,19-22H,4H2,1-2H3,(H,24,25)/t9-,14+,17+/m1/s1 |
| InChIKey | InChI | 1.06 | ZODZQKNBWYOUJD-ZVTRXGDXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H]([C@@H]1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C(=O)[C@H]1O)C(O)=O |
| SMILES | CACTVS | 3.385 | CO[CH]([CH]1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C(=O)[CH]1O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c(cc2cc3c(c(c2c1O)O)C(=O)[C@H]([C@@H](C3)[C@@H](C(=O)O)OC)O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c(cc2cc3c(c(c2c1O)O)C(=O)C(C(C3)C(C(=O)O)OC)O)O |
