C0L
Summary
| Name: | methyl [(1E,5R)-5-{(3E)-3-[(2E,4E,8R,9E,12E)-1,8-dihydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraen-1-ylidene]-2,4-dioxo-3,4-d ihydro-2H-pyran-6-yl}hex-1-en-1-yl]carbamate |
| Synonyms: | Corallopyronin A |
| Formula: | C30 H41 N O7 |
| Formal charge: | 0 |
| Formula weight: | 527.649 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl [(1E,5R)-5-{(3E)-3-[(2E,4E,8R,9E,12E)-1,8-dihydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraen-1-ylidene]-2,4-dioxo-3,4-dihydro-2H-pyran-6-yl}hex-1-en-1-yl]carbamate |
| OpenEye OEToolkits | 2.0.6 | methyl ~{N}-[(~{E},5~{R})-5-[4,6-bis(oxidanylidene)-5-[(2~{E},4~{E},8~{R},9~{E},12~{E})-2,5,9-trimethyl-1,8-bis(oxidanyl)tetradeca-2,4,9,12-tetraenylidene]pyran-2-yl]hex-1-enyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC=[C@H]C\C=C(/C)C(O)CCC(=[C@H]\C=C(/C)\C(O)=C1\C(=O)C=C(OC1=O)C(CC[C@H]=CNC(=O)OC)C)C |
| InChI | InChI | 1.03 | InChI=1S/C30H41NO7/c1-7-8-9-12-21(3)24(32)17-15-20(2)14-16-23(5)28(34)27-25(33)19-26(38-29(27)35)22(4)13-10-11-18-31-30(36)37-6/h7-8,11-12,14,16,18-19,22,24,32,34H,9-10,13,15,17H2,1-6H3,(H,31,36)/b8-7+,18-11+,20-14+,21-12+,23-16+,28-27?/t22-,24-/m1/s1 |
| InChIKey | InChI | 1.03 | YSXWOFMOJMYBIO-GCBVVPFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)N\C=C\CC[C@@H](C)C1=CC(=O)/C(C(=O)O1)=C(O)/C(C)=C/C=C(C)/CC[C@@H](O)C(/C)=C/C/C=C/C |
| SMILES | CACTVS | 3.385 | COC(=O)NC=CCC[CH](C)C1=CC(=O)C(C(=O)O1)=C(O)C(C)=CC=C(C)CC[CH](O)C(C)=CCC=CC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C/C=C/C/C=C(\C)/[C@@H](CC/C(=C/C=C(\C)/C(=C1C(=O)C=C(OC1=O)[C@H](C)CC/C=C/NC(=O)OC)O)/C)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC=CCC=C(C)C(CCC(=CC=C(C)C(=C1C(=O)C=C(OC1=O)C(C)CCC=CNC(=O)OC)O)C)O |
