BC9
Summary
| Name: | (1R,2R)-2-[(2S,6E,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadec-6-en-2-yl]cyclobutanecarboxylic acid |
| Formula: | C27 H43 N O6 |
| Formal charge: | 0 |
| Formula weight: | 477.633 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2R)-2-[(2S,6E,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadec-6-en-2-yl]cyclobutanecarboxylic acid |
| OpenEye OEToolkits | 1.9.2 | (1R,2R)-2-[(2S,6E,8R,9S,11R,13S,15S,16S)-7-cyano-9,11,13,15-tetramethyl-8,16-bis(oxidanyl)-18-oxidanylidene-1-oxacyclooctadec-6-en-2-yl]cyclobutane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1CCC1C2OC(=O)CC(O)C(C)CC(C)CC(C)CC(C(O)C(C#N)=CCCC2)C |
| InChI | InChI | 1.03 | InChI=1S/C27H43NO6/c1-16-11-17(2)13-19(4)26(31)20(15-28)7-5-6-8-24(21-9-10-22(21)27(32)33)34-25(30)14-23(29)18(3)12-16/h7,16-19,21-24,26,29,31H,5-6,8-14H2,1-4H3,(H,32,33)/b20-7+/t16-,17+,18-,19-,21+,22+,23-,24-,26+/m0/s1 |
| InChIKey | InChI | 1.03 | KHMHNBNVTBTHJD-IIZLMIOOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1C[C@@H](C)C[C@H](C)[C@@H](O)C(=C/CCC[C@H](OC(=O)C[C@H](O)[C@@H](C)C1)[C@@H]2CC[C@H]2C(O)=O)/C#N |
| SMILES | CACTVS | 3.385 | C[CH]1C[CH](C)C[CH](C)[CH](O)C(=CCCC[CH](OC(=O)C[CH](O)[CH](C)C1)[CH]2CC[CH]2C(O)=O)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@H]1C[C@H](C[C@@H]([C@H](/C(=C/CCC[C@H](OC(=O)C[C@@H]([C@H](C1)C)O)[C@@H]2CC[C@H]2C(=O)O)/C#N)O)C)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1CC(CC(C(C(=CCCCC(OC(=O)CC(C(C1)C)O)C2CCC2C(=O)O)C#N)O)C)C |
