VQY
Summary
| Name: | 9-[(3~{a}~{R},6~{R},6~{a}~{R})-6-oxidanyl-3-phenyl-3~{a}-(1-phenylethenyl)-4,5,6,6~{a}-tetrahydro-1~{H}-pentalen-2-yl]nonyl 2-(trimethyl-$l^{4}-azanyl)ethyl hydrogen phosphate |
| Formula: | C36 H53 N O5 P |
| Formal charge: | 1 |
| Formula weight: | 610.783 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{[(S)-hydroxy({9-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-3a-(1-phenylethenyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]nonyl}oxy)phosphoryl]oxy}-N,N,N-trimethylethan-1-aminium |
| OpenEye OEToolkits | 2.0.7 | 2-[9-[(3~{a}~{R},6~{R},6~{a}~{R})-6-oxidanyl-3-phenyl-3~{a}-(1-phenylethenyl)-4,5,6,6~{a}-tetrahydro-1~{H}-pentalen-2-yl]nonoxy-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c4ccc(C(/C31C(CC(=C1c2ccccc2)CCCCCCCCCOP(OCC[N+](C)(C)C)(=O)O)C(O)CC3)=C)cc4 |
| InChI | InChI | 1.03 | InChI=1S/C36H52NO5P/c1-29(30-18-13-10-14-19-30)36-24-23-34(38)33(36)28-32(35(36)31-20-15-11-16-21-31)22-12-8-6-5-7-9-17-26-41-43(39,40)42-27-25-37(2,3)4/h10-11,13-16,18-21,33-34,38H,1,5-9,12,17,22-28H2,2-4H3/p+1/t33-,34+,36-/m0/s1 |
| InChIKey | InChI | 1.03 | MBOVKUNNAXYQOK-LFBNJJMOSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | C[N+](C)(C)CCO[P](O)(=O)OCCCCCCCCCC1=C(c2ccccc2)[C@@]3(CC[C@@H](O)[C@@H]3C1)C(=C)c4ccccc4 |
| SMILES | CACTVS | 3.385 | C[N+](C)(C)CCO[P](O)(=O)OCCCCCCCCCC1=C(c2ccccc2)[C]3(CC[CH](O)[CH]3C1)C(=C)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[N+](C)(C)CCOP(=O)(O)OCCCCCCCCCC1=C([C@@]2(CC[C@H]([C@@H]2C1)O)C(=C)c3ccccc3)c4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | C[N+](C)(C)CCOP(=O)(O)OCCCCCCCCCC1=C(C2(CCC(C2C1)O)C(=C)c3ccccc3)c4ccccc4 |
