TEY
Summary
Name: | (1R,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-2-[2-(1,2,3,4-tetrazol-2-yl)ethyl]cyclohexane-1,3-diol |
Formula: | C30 H48 N4 O3 |
Formal charge: | 0 |
Formula weight: | 512.727 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (1S,2S,3R,5Z,7E,14beta,17alpha)-2-[2-(2H-tetrazol-2-yl)ethyl]-9,10-secocholesta-5,7,10-triene-1,3,25-triol |
OpenEye OEToolkits | 1.7.6 | (1R,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-2-[2-(1,2,3,4-tetrazol-2-yl)ethyl]cyclohexane-1,3-diol |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | n1cnnn1CCC4C(O)CC(=C\C=C2/CCCC3(C)C(C(C)CCCC(O)(C)C)CCC23)\C(=C)C4O |
InChI | InChI | 1.03 | InChI=1S/C30H48N4O3/c1-20(8-6-15-29(3,4)37)25-12-13-26-22(9-7-16-30(25,26)5)10-11-23-18-27(35)24(28(36)21(23)2)14-17-34-32-19-31-33-34/h10-11,19-20,24-28,35-37H,2,6-9,12-18H2,1,3-5H3/b22-10+,23-11-/t20-,24+,25-,26+,27-,28-,30-/m1/s1 |
InChIKey | InChI | 1.03 | IFHRQILUGOUOIV-YVUZACRZSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)[C@H](CCn4ncnn4)[C@H](O)C3=C |
SMILES | CACTVS | 3.370 | C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)[CH](CCn4ncnn4)[CH](O)C3=C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H]([C@@H]([C@@H](C3=C)O)CCn4ncnn4)O)C |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(C(C3=C)O)CCn4ncnn4)O)C |