BC6
Summary
| Name: | (4E,8S,9R,10E,12S,13R,14S,16R)-13,20-dihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl carbamate |
| Formula: | C28 H42 N2 O6 |
| Formal charge: | 0 |
| Formula weight: | 502.643 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (4E,8S,9R,10E,12S,13R,14S,16R)-13,20-dihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl carbamate |
| OpenEye OEToolkits | 1.5.0 | [(4E,8S,9R,10E,12S,13R,14S,16R)-13,20-dihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OC2C(=CC(C)C(O)C(OC)CC(C)Cc1cc(cc(O)c1)NC(=O)C(=CCCC2C)C)C)N |
| SMILES_CANONICAL | CACTVS | 3.341 | CO[C@H]1C[C@H](C)Cc2cc(O)cc(NC(=O)\C(=C\CC[C@H](C)[C@@H](OC(N)=O)C(=C/[C@H](C)[C@H]1O)/C)C)c2 |
| SMILES | CACTVS | 3.341 | CO[CH]1C[CH](C)Cc2cc(O)cc(NC(=O)C(=CCC[CH](C)[CH](OC(N)=O)C(=C[CH](C)[CH]1O)C)C)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]1CC\C=C(\C(=O)Nc2cc(cc(c2)O)C[C@H](C[C@@H]([C@@H]([C@H](\C=C(\[C@@H]1OC(=O)N)/C)C)O)OC)C)/C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1CCC=C(C(=O)Nc2cc(cc(c2)O)CC(CC(C(C(C=C(C1OC(=O)N)C)C)O)OC)C)C |
| InChI | InChI | 1.03 | InChI=1S/C28H42N2O6/c1-16-10-21-13-22(15-23(31)14-21)30-27(33)18(3)9-7-8-17(2)26(36-28(29)34)20(5)12-19(4)25(32)24(11-16)35-6/h9,12-17,19,24-26,31-32H,7-8,10-11H2,1-6H3,(H2,29,34)(H,30,33)/b18-9+,20-12+/t16-,17+,19+,24+,25-,26-/m1/s1 |
| InChIKey | InChI | 1.03 | RMHMHRXSAMJROO-HZZPTFRUSA-N |
