99N
Summary
| Name: | [(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(2~{R})-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxidanylidene-pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate |
| Formula: | C37 H56 N2 O7 S |
| Formal charge: | 0 |
| Formula weight: | 672.915 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | [(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(2~{R})-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxidanylidene-pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C37H56N2O7S/c1-26(4-13-35(40)38-25-27-5-8-29(9-6-27)45-23-20-39-18-21-44-22-19-39)32-11-12-33-31-10-7-28-24-30(46-47(41,42)43)14-16-36(28,2)34(31)15-17-37(32,33)3/h5-9,26,30-34H,4,10-25H2,1-3H3,(H,38,40)(H,41,42,43)/t26-,30+,31+,32-,33+,34+,36+,37-/m1/s1 |
| InChIKey | InChI | 1.03 | YYAVRELUMNJNKQ-RMCWQMHZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CCC(=O)NCc1ccc(OCCN2CCOCC2)cc1)[C@H]3CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | C[CH](CCC(=O)NCc1ccc(OCCN2CCOCC2)cc1)[CH]3CC[CH]4[CH]5CC=C6C[CH](CC[C]6(C)[CH]5CC[C]34C)O[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H](CCC(=O)NCc1ccc(cc1)OCCN2CCOCC2)[C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OS(=O)(=O)O)C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(CCC(=O)NCc1ccc(cc1)OCCN2CCOCC2)C3CCC4C3(CCC5C4CC=C6C5(CCC(C6)OS(=O)(=O)O)C)C |
