2CR
Summary
| Name: | (1R,2R)-2-[(2S,4E,6E,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadeca-4,6-dien-2-yl]cyclopentanecarboxylic acid |
| Synonyms: | Borrelidin |
| Formula: | C28 H43 N O6 |
| Formal charge: | 0 |
| Formula weight: | 489.644 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2R)-2-[(2S,4E,6E,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadeca-4,6-dien-2-yl]cyclopentanecarboxylic acid |
| OpenEye OEToolkits | 1.9.2 | (1R,2R)-2-[(2S,4E,6E,8R,9S,11R,13S,15S,16S)-7-cyano-9,11,13,15-tetramethyl-8,16-bis(oxidanyl)-18-oxidanylidene-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1CCCC1C2OC(=O)CC(O)C(C)CC(C)CC(C)CC(C(O)C(C#N)=CC=CC2)C |
| InChI | InChI | 1.03 | InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/b6-5+,21-8+/t17-,18+,19-,20-,22+,23+,24-,25-,27+/m0/s1 |
| InChIKey | InChI | 1.03 | OJCKRNPLOZHAOU-RSXXJMTFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1C[C@@H](C)C[C@H](C)[C@@H](O)C(=C/C=C/C[C@H](OC(=O)C[C@H](O)[C@@H](C)C1)[C@@H]2CCC[C@H]2C(O)=O)/C#N |
| SMILES | CACTVS | 3.385 | C[CH]1C[CH](C)C[CH](C)[CH](O)C(=CC=CC[CH](OC(=O)C[CH](O)[CH](C)C1)[CH]2CCC[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/C=C/C[C@H](OC(=O)C[C@@H]([C@H](C1)C)O)[C@@H]2CCC[C@H]2C(=O)O)/C#N)O)C)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1CC(CC(C(C(=CC=CCC(OC(=O)CC(C(C1)C)O)C2CCCC2C(=O)O)C#N)O)C)C |
