CA9
Summary
| Name: | (1R,2S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethynyl]-2-methyl-cyclohex-4-ene-1,3-diol |
| Formula: | C27 H42 O3 |
| Formal charge: | 0 |
| Formula weight: | 414.621 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S,3R,17beta)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methyl-9,10-secoestra-4,8-dien-6-yne-1,3-diol |
| OpenEye OEToolkits | 1.7.0 | (1R,2S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethynyl]-2-methyl-cyclohex-4-ene-1,3-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC3C=C(C#CC1=CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC(O)C3C |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2C(=CCC[C@]12C)C#CC3=C[C@@H](O)[C@@H](C)[C@H](O)C3 |
| SMILES | CACTVS | 3.370 | C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(=CCC[C]12C)C#CC3=C[CH](O)[CH](C)[CH](O)C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@H]1[C@@H](CC(=C[C@H]1O)C#CC2=CCC[C@]3([C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1C(CC(=CC1O)C#CC2=CCCC3(C2CCC3C(C)CCCC(C)(C)O)C)O |
| InChI | InChI | 1.03 | InChI=1S/C27H42O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h9,16,18-19,22-25,28-30H,6-8,12-15,17H2,1-5H3/t18-,19-,22-,23-,24-,25-,27-/m1/s1 |
| InChIKey | InChI | 1.03 | YCBJWNMIMDLOPD-ADFBMCJESA-N |
