NOD
Summary
| Name: | N-ETHYLHYDROXY-DOXORUBICIN |
| Formula: | C29 H33 N O12 |
| Formal charge: | 0 |
| Formula weight: | 587.572 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-[(2-hydroxyethyl)amino]-alpha-L-xylo-hexopyranoside |
| OpenEye OEToolkits | 1.5.0 | (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyethanoyl)-7-[(2R,5S,6S)-5-hydroxy-4-(2-hydroxyethylamino)-6-methyl-oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C2c1c(O)c5c(c(O)c1C(=O)c3cccc(OC)c23)CC(O)(C(=O)CO)CC5OC4OC(C(O)C(NCCO)C4)C |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@@H](NCCO)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO |
| SMILES | CACTVS | 3.341 | COc1cccc2C(=O)c3c(O)c4C[C](O)(C[CH](O[CH]5C[CH](NCCO)[CH](O)[CH](C)O5)c4c(O)c3C(=O)c12)C(=O)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]1[C@H](C(C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)NCCO)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)NCCO)O |
| InChI | InChI | 1.03 | InChI=1S/C29H33NO12/c1-12-24(34)15(30-6-7-31)8-19(41-12)42-17-10-29(39,18(33)11-32)9-14-21(17)28(38)23-22(26(14)36)25(35)13-4-3-5-16(40-2)20(13)27(23)37/h3-5,12,15,17,19,24,30-32,34,36,38-39H,6-11H2,1-2H3/t12-,15+,17-,19-,24+,29-/m0/s1 |
| InChIKey | InChI | 1.03 | XZJOMGCCXRRFJX-MIDWVNFUSA-N |
