XKE
Summary
| Name: | (1~{R},3~{a}~{R},6~{a}~{R})-4-phenyl-3~{a}-(1-phenylethenyl)-5-[9-(1~{H}-1,2,3,4-tetrazol-5-yl)nonyl]-2,3,6,6~{a}-tetrahydro-1~{H}-pentalen-1-ol |
| Formula: | C32 H40 N4 O |
| Formal charge: | 0 |
| Formula weight: | 496.686 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,3aR,6aR)-4-phenyl-3a-(1-phenylethenyl)-5-[9-(1H-tetrazol-5-yl)nonyl]-1,2,3,3a,6,6a-hexahydropentalen-1-ol (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | (1~{R},3~{a}~{R},6~{a}~{R})-4-phenyl-3~{a}-(1-phenylethenyl)-5-[9-(1~{H}-1,2,3,4-tetrazol-5-yl)nonyl]-2,3,6,6~{a}-tetrahydro-1~{H}-pentalen-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C=C(c1ccccc1)C12CCC(O)C2CC(CCCCCCCCCc2nnn[NH]2)=C1c1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C32H40N4O/c1-24(25-15-10-7-11-16-25)32-22-21-29(37)28(32)23-27(31(32)26-17-12-8-13-18-26)19-9-5-3-2-4-6-14-20-30-33-35-36-34-30/h7-8,10-13,15-18,28-29,37H,1-6,9,14,19-23H2,(H,33,34,35,36)/t28-,29+,32-/m0/s1 |
| InChIKey | InChI | 1.06 | KWRMCWKEHBRILN-LBRLCBGXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1CC[C@@]2([C@H]1CC(=C2c3ccccc3)CCCCCCCCCc4[nH]nnn4)C(=C)c5ccccc5 |
| SMILES | CACTVS | 3.385 | O[CH]1CC[C]2([CH]1CC(=C2c3ccccc3)CCCCCCCCCc4[nH]nnn4)C(=C)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C=C(c1ccccc1)[C@@]23CC[C@H]([C@@H]2CC(=C3c4ccccc4)CCCCCCCCCc5[nH]nnn5)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C=C(c1ccccc1)C23CCC(C2CC(=C3c4ccccc4)CCCCCCCCCc5[nH]nnn5)O |
