C9V
Summary
| Name: | [(2R,5R,11R,14S,24E)-14-[(acetyloxy)methyl]-8-{[5-(3,5-dimethyl-1H-pyrrol-2-yl-kappaN)-5-(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN)pentanoyl]oxy}-5,11-dihydroxy-2-{[(9E)-octadec-9-enoyl]oxy}-5,11,16-trioxo-4,6,10,12,15-pentaoxa-5lambda~5~,11lambda~5~-diphosphatritriacont-24-en-1-yl (9E)-octadec-9-enoatato](difluoro)boron |
| Formula: | C82 H139 B F2 N2 O18 P2 |
| Formal charge: | 0 |
| Formula weight: | 1551.739 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(2R,5R,11R,14S,24E)-14-[(acetyloxy)methyl]-8-{[5-(3,5-dimethyl-1H-pyrrol-2-yl-kappaN)-5-(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN)pentanoyl]oxy}-5,11-dihydroxy-2-{[(9E)-octadec-9-enoyl]oxy}-5,11,16-trioxo-4,6,10,12,15-pentaoxa-5lambda~5~,11lambda~5~-diphosphatritriacont-24-en-1-yl (9E)-octadec-9-enoatato](difluoro)boron |
| OpenEye OEToolkits | 2.0.6 | [(2~{R})-3-[[(2~{R})-3-[[(2~{S})-3-acetyloxy-2-[(~{E})-octadec-9-enoyl]oxy-propoxy]-oxidanyl-phosphoryl]oxy-2-[4-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-8-yl]butanoyloxy]propoxy]-oxidanyl-phosphoryl]oxy-2-[(~{E})-octadec-9-enoyl]oxy-propyl] (~{E})-octadec-9-enoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(=CC(=[N+]3C1=C(CCCC(OC(COP(OCC(OC(=O)CCCCCCC[C@H]=[C@H]CCCCCCCC)COC(C)=O)(=O)O)COP(O)(OCC(COC(CCCCCCC[C@H]=[C@H]CCCCCCCC)=O)OC(CCCCCCC[C@H]=[C@H]CCCCCCCC)=O)=O)=O)c2c(C)cc(n2[B-]3(F)F)C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C82H139BF2N2O18P2/c1-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-56-77(89)98-63-74(104-79(91)58-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-3)65-100-107(95,96)102-67-75(105-80(92)59-54-55-76-81-68(4)60-70(6)86(81)83(84,85)87-71(7)61-69(5)82(76)87)66-101-106(93,94)99-64-73(62-97-72(8)88)103-78(90)57-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-2/h30-35,60-61,73-75H,9-29,36-59,62-67H2,1-8H3,(H,93,94)(H,95,96)/b33-30+,34-31+,35-32+/t73-,74+,75+/m0/s1 |
| InChIKey | InChI | 1.03 | GDYLGRNGCDWDQL-UUEIIFSHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCC\C=C\CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@@H](CO[P](O)(=O)OC[C@H](COC(C)=O)OC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCC1=C2C(=CC(=[N+]2[B-](F)(F)n3c(C)cc(C)c13)C)C)OC(=O)CCCCCCC/C=C/CCCCCCCC |
| SMILES | CACTVS | 3.385 | CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](CO[P](O)(=O)OC[CH](COC(C)=O)OC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCC1=C2C(=CC(=[N+]2[B-](F)(F)n3c(C)cc(C)c13)C)C)OC(=O)CCCCCCCC=CCCCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | [B-]1(n2c(cc(c2C(=C3[N+]1=C(C=C3C)C)CCCC(=O)O[C@H](COP(=O)(O)OC[C@H](COC(=O)C)OC(=O)CCCCCCC/C=C/CCCCCCCC)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC)C)C)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | [B-]1(n2c(cc(c2C(=C3[N+]1=C(C=C3C)C)CCCC(=O)OC(COP(=O)(O)OCC(COC(=O)C)OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)C)C)(F)F |
