Q4Y
Summary
| Name: | (4S,11E,17R)-6'-chloro-17-hydroxy-14-methyl-15-oxo-3',4',8,9,10,13,14,15,16,17-decahydro-2'H,3H,5H,7H-spiro[1,18-(ethanediylidene)[1,4]oxazepino[4,3-a][1,8]diazacyclopentadecine-4,1'-naphthalene]-17-carboxylic acid |
| Formula: | C30 H35 Cl N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 539.062 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S,11E,17R)-6'-chloro-17-hydroxy-14-methyl-15-oxo-3',4',8,9,10,13,14,15,16,17-decahydro-2'H,3H,5H,7H-spiro[1,18-(ethanediylidene)[1,4]oxazepino[4,3-a][1,8]diazacyclopentadecine-4,1'-naphthalene]-17-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2CCc1c(ccc(c1)Cl)C23CN5c4c(OC3)ccc(c4)C(CC(N(CC=CCCCC5)C)=O)(C(O)=O)O |
| InChI | InChI | 1.03 | InChI=1S/C30H35ClN2O5/c1-32-14-5-3-2-4-6-15-33-19-29(13-7-8-21-16-23(31)10-11-24(21)29)20-38-26-12-9-22(17-25(26)33)30(37,28(35)36)18-27(32)34/h3,5,9-12,16-17,37H,2,4,6-8,13-15,18-20H2,1H3,(H,35,36)/b5-3+/t29-,30+/m0/s1 |
| InChIKey | InChI | 1.03 | YDILMFFNALPZSF-FHJBEINISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C/C=C/CCCC[N@@]2C[C@@]3(CCCc4cc(Cl)ccc34)COc5ccc(cc25)[C@](O)(CC1=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CN1CC=CCCCC[N]2C[C]3(CCCc4cc(Cl)ccc34)COc5ccc(cc25)[C](O)(CC1=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1C/C=C/CCCC[N@@]2C[C@@]3(CCCc4c3ccc(c4)Cl)COc5c2cc(cc5)[C@](CC1=O)(C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1CC=CCCCCN2CC3(CCCc4c3ccc(c4)Cl)COc5c2cc(cc5)C(CC1=O)(C(=O)O)O |
