62U
Summary
| Name: | (8S,9R,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-8,14,19-trimethoxy-16-methyl-4,10,12-trimethylidene-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),18-dien-9-yl carbamate |
| Formula: | C33 H42 N2 O10 |
| Formal charge: | 0 |
| Formula weight: | 626.694 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (8S,9R,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-8,14,19-trimethoxy-16-methyl-4,10,12-trimethylidene-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),18-dien-9-yl carbamate |
| OpenEye OEToolkits | 1.7.6 | [(3R,5S,6R,10R,11S)-19-(furan-2-yl)-5,11,21-trimethoxy-3,7,9,15-tetramethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2C3=C(OC)C(=O)C(c1occc1)=C2NC(=O)\C(=C)CCCC(OC)C(OC(=O)N)\C(=C)C\C(=C)C(O)C(OC)CC(C)C3 |
| InChI | InChI | 1.03 | InChI=1S/C33H42N2O10/c1-17-14-21-28(37)26(25(22-12-9-13-44-22)29(38)31(21)43-7)35-32(39)18(2)10-8-11-23(41-5)30(45-33(34)40)20(4)16-19(3)27(36)24(15-17)42-6/h9,12-13,17,23-24,27,30,36H,2-4,8,10-11,14-16H2,1,5-7H3,(H2,34,40)(H,35,39)/t17-,23+,24+,27-,30-/m1/s1 |
| InChIKey | InChI | 1.03 | XMEICFYRKVBCNU-HRCSNGDCSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C(=C(NC(=O)C(=C/C=C/[C@H](OC)[C@H](OC(N)=O)C(=C/[C@@H](C)[C@H]1O)/C)/C)C2=O)c3occc3 |
| SMILES | CACTVS | 3.370 | CO[CH]1C[CH](C)CC2=C(OC)C(=O)C(=C(NC(=O)C(=CC=C[CH](OC)[CH](OC(N)=O)C(=C[CH](C)[CH]1O)C)C)C2=O)c3occc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]1C[C@@H]([C@@H](C(C=C([C@H]([C@H](C=CC=C(C(=O)NC2=C(C(=O)C(=C(C1)C2=O)OC)c3ccco3)C)OC)OC(=O)N)C)C)O)OC |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=C(C(=O)C(=C(C1)C2=O)OC)c3ccco3)C)OC)OC(=O)N)C)C)O)OC |
