DRQ
Summary
Name: | (9ALPHA,13BETA,17BETA)-2-[(1Z)-BUT-1-EN-1-YL]ESTRA-1,3,5(10)-TRIENE-3,17-DIOL |
Formula: | C22 H30 O2 |
Formal charge: | 0 |
Formula weight: | 326.472 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | (9beta,13alpha,17beta)-2-[(1Z)-but-1-en-1-yl]estra-1,3,5(10)-triene-3,17-diol |
OpenEye OEToolkits | 1.5.0 | (8R,9S,13S,14S,17S)-2-[(Z)-but-1-enyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | Oc1cc4c(cc1\C=C/CC)C3CCC2(C(CCC2O)C3CC4)C |
InChI | InChI | 1.03 | InChI=1S/C22H30O2/c1-3-4-5-15-12-18-14(13-20(15)23)6-7-17-16(18)10-11-22(2)19(17)8-9-21(22)24/h4-5,12-13,16-17,19,21,23-24H,3,6-11H2,1-2H3/b5-4-/t16-,17+,19-,21-,22-/m0/s1 |
InChIKey | InChI | 1.03 | ANAMDWGJXBYJEB-OPWFCKQNSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC\C=C/c1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O |
SMILES | CACTVS | 3.385 | CCC=Cc1cc2[CH]3CC[C]4(C)[CH](O)CC[CH]4[CH]3CCc2cc1O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | CC/C=C\c1cc2c(cc1O)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C |
SMILES | OpenEye OEToolkits | 1.7.5 | CCC=Cc1cc2c(cc1O)CCC3C2CCC4(C3CCC4O)C |