CZJ
Summary
| Name: | (3s,5s,7s)-N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-ben zopyran-3-yl}tricyclo[3.3.1.1~3,7~]decane-1-carboxamide |
| Synonyms: | novobiocin derivative |
| Formula: | C30 H38 N2 O10 |
| Formal charge: | 0 |
| Formula weight: | 586.63 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3s,5s,7s)-N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl}tricyclo[3.3.1.1~3,7~]decane-1-carboxamide |
| OpenEye OEToolkits | 2.0.6 | [(3~{R},4~{S},5~{R},6~{R})-6-[3-(1-adamantylcarbonylamino)-8-methyl-4-oxidanyl-2-oxidanylidene-chromen-7-yl]oxy-3-methoxy-2,2-dimethyl-5-oxidanyl-oxan-4-yl] carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c6c(OC1C(C(C(C(C)(C)O1)OC)OC(=O)N)O)c(c2c(C(=C(C(O2)=O)NC(C35CC4CC(C3)CC(C4)C5)=O)O)c6)C |
| InChI | InChI | 1.03 | InChI=1S/C30H38N2O10/c1-13-18(39-26-21(34)23(41-28(31)37)24(38-4)29(2,3)42-26)6-5-17-20(33)19(25(35)40-22(13)17)32-27(36)30-10-14-7-15(11-30)9-16(8-14)12-30/h5-6,14-16,21,23-24,26,33-34H,7-12H2,1-4H3,(H2,31,37)(H,32,36)/t14-,15+,16-,21-,23+,24-,26-,30-/m1/s1 |
| InChIKey | InChI | 1.03 | SFCPIJFPMNEBLW-GGTPUZHSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3C(=C(NC(=O)C45CC6CC(CC(C6)C4)C5)C(=O)Oc3c2C)O)OC1(C)C |
| SMILES | CACTVS | 3.385 | CO[CH]1[CH](OC(N)=O)[CH](O)[CH](Oc2ccc3C(=C(NC(=O)C45CC6CC(CC(C6)C4)C5)C(=O)Oc3c2C)O)OC1(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(ccc2c1OC(=O)C(=C2O)NC(=O)C34CC5CC(C3)CC(C5)C4)O[C@H]6[C@@H]([C@@H]([C@H](C(O6)(C)C)OC)OC(=O)N)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(ccc2c1OC(=O)C(=C2O)NC(=O)C34CC5CC(C3)CC(C5)C4)OC6C(C(C(C(O6)(C)C)OC)OC(=O)N)O |
