5YR
Summary
| Name: | 10-{[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]sulfanyl}-N-methyl-N-propyldecanamide |
| Formula: | C32 H51 N O3 S |
| Formal charge: | 0 |
| Formula weight: | 529.817 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 10-{[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]sulfanyl}-N-methyl-N-propyldecanamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-methyl-10-[[(7~{R},8~{R},9~{R},13~{S},14~{S},17~{S})-13-methyl-3,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]-~{N}-propyl-decanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCCN(C)C(=O)CCCCCCCCCSC1Cc2cc(O)ccc2C2CCC3(C)C(O)CCC3C21 |
| InChI | InChI | 1.03 | InChI=1S/C32H51NO3S/c1-4-19-33(3)30(36)12-10-8-6-5-7-9-11-20-37-28-22-23-21-24(34)13-14-25(23)26-17-18-32(2)27(31(26)28)15-16-29(32)35/h13-14,21,26-29,31,34-35H,4-12,15-20,22H2,1-3H3/t26-,27-,28+,29-,31+,32-/m0/s1 |
| InChIKey | InChI | 1.03 | DLPPNYFZXMCJHH-YDJIAOAGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCN(C)C(=O)CCCCCCCCCS[C@@H]1Cc2cc(O)ccc2[C@@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]13 |
| SMILES | CACTVS | 3.385 | CCCN(C)C(=O)CCCCCCCCCS[CH]1Cc2cc(O)ccc2[CH]3CC[C]4(C)[CH](O)CC[CH]4[CH]13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCN(C)C(=O)CCCCCCCCCS[C@@H]1Cc2cc(ccc2[C@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCN(C)C(=O)CCCCCCCCCSC1Cc2cc(ccc2C3C1C4CCC(C4(CC3)C)O)O |
