XN8
Summary
| Name: | 3',4'-demethoxy-nogalose-1-hydroxy-nogalamycinone |
| Synonyms: | methyl (1R,2S,4S)-4-[(2R,3R,4R,5S,6S)-3-methoxy-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-methyl-2,5,7,10-tetrakis(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracene-1-carboxylate |
| Formula: | C29 H32 O13 |
| Formal charge: | 0 |
| Formula weight: | 588.557 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | methyl (1~{R},2~{S},4~{S})-4-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-methoxy-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-methyl-2,5,7,10-tetrakis(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1~{H}-tetracene-1-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H32O13/c1-10-24(35)29(3,38)25(39-4)27(41-10)42-15-9-28(2,37)20(26(36)40-5)11-8-12-17(22(33)16(11)15)23(34)19-14(31)7-6-13(30)18(19)21(12)32/h6-8,10,15,20,24-25,27,30-31,33,35,37-38H,9H2,1-5H3/t10-,15-,20-,24-,25-,27-,28-,29+/m0/s1 |
| InChIKey | InChI | 1.06 | JMZPXXMAMHNKHM-WOAFMFBISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@H]1[C@@H](O[C@@H](C)[C@H](O)[C@@]1(C)O)O[C@H]2C[C@](C)(O)[C@H](C(=O)OC)c3cc4C(=O)c5c(O)ccc(O)c5C(=O)c4c(O)c23 |
| SMILES | CACTVS | 3.385 | CO[CH]1[CH](O[CH](C)[CH](O)[C]1(C)O)O[CH]2C[C](C)(O)[CH](C(=O)OC)c3cc4C(=O)c5c(O)ccc(O)c5C(=O)c4c(O)c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1[C@@H]([C@@]([C@H]([C@@H](O1)O[C@H]2C[C@]([C@@H](c3c2c(c4c(c3)C(=O)c5c(ccc(c5C4=O)O)O)O)C(=O)OC)(C)O)OC)(C)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(C(C(C(O1)OC2CC(C(c3c2c(c4c(c3)C(=O)c5c(ccc(c5C4=O)O)O)O)C(=O)OC)(C)O)OC)(C)O)O |
