E04
Summary
| Name: | 3-CARBOXAMIDO-1,3,5(10)-ESTRATRIEN-17(R)-SPIRO-2'(5',5'-DIMETHYL-6'OXO)TETRAHYDROPYRAN |
| Formula: | C25 H33 N O3 |
| Formal charge: | 0 |
| Formula weight: | 395.534 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (8R,9S,13S,14S,17R)-5',5',13-trimethyl-6'-oxo-3',4',5',6,6',7,8,9,11,12,13,14,15,16-tetradecahydrospiro[cyclopenta[a]phenanthrene-17,2'-pyran]-3-carboxamide |
| OpenEye OEToolkits | 1.5.0 | (8R,9S,13S,14S,17R)-5',5',13-trimethyl-6'-oxo-spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxane]-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N)c1cc3c(cc1)C2CCC5(C(C2CC3)CCC54OC(=O)C(C)(C)CC4)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1(C)CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(ccc5[C@H]4CC[C@]23C)C(N)=O)OC1=O |
| SMILES | CACTVS | 3.341 | CC1(C)CC[C]2(CC[CH]3[CH]4CCc5cc(ccc5[CH]4CC[C]23C)C(N)=O)OC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1(CC[C@@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCc5c4ccc(c5)C(=O)N)C)OC1=O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1(CCC2(CCC3C2(CCC4C3CCc5c4ccc(c5)C(=O)N)C)OC1=O)C |
| InChI | InChI | 1.03 | InChI=1S/C25H33NO3/c1-23(2)12-13-25(29-22(23)28)11-9-20-19-7-4-15-14-16(21(26)27)5-6-17(15)18(19)8-10-24(20,25)3/h5-6,14,18-20H,4,7-13H2,1-3H3,(H2,26,27)/t18-,19-,20+,24+,25-/m1/s1 |
| InChIKey | InChI | 1.03 | YVAJWBACBRSVPR-NDUHRLLKSA-N |
