3YJ
Summary
| Name: | 11-[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]-N-methyl-N-propylundecanamide |
| Formula: | C33 H53 N O3 |
| Formal charge: | 0 |
| Formula weight: | 511.779 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 11-[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]-N-methyl-N-propylundecanamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-methyl-11-[(7~{R},8~{R},9~{S},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]-~{N}-propyl-undecanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCCN(C)C(=O)CCCCCCCCCCC1Cc2cc(O)ccc2C2CCC3(C)C(CCC3O)C21 |
| InChI | InChI | 1.03 | InChI=1S/C33H53NO3/c1-4-21-34(3)31(37)14-12-10-8-6-5-7-9-11-13-24-22-25-23-26(35)15-16-27(25)28-19-20-33(2)29(32(24)28)17-18-30(33)36/h15-16,23-24,28-30,32,35-36H,4-14,17-22H2,1-3H3/t24-,28-,29+,30+,32-,33+/m1/s1 |
| InChIKey | InChI | 1.03 | UUJHTDRJNXJHMK-XEXYCPDTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCN(C)C(=O)CCCCCCCCCC[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)CCCCCCCCCC[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)CCCCCCCCCC[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)CCCCCCCCCCC1Cc2cc(ccc2C3C1C4CCC(C4(CC3)C)O)O |
