Chem
J-GLOBAL ID:200907003648132874   Nikkaji number:J1.823.075E

[O-[1-O-Palmitoyl-2-O-[5-[4,4-difluoro-3-octyl-3a-azonia-4a-aza-4-bora(IV)-s-indacene-5-yl]valeryl]-L-glycero-3-phospho]choline]anion

[O-[1-O-パルミトイル-2-O-[5-[4,4-ジフルオロ-3-オクチル-3a-アゾニア-4a-アザ-4-ボラ(IV)-s-インダセン-5-イル]バレリル]-L-グリセロ-3-ホスホ]コリン]アニオン
Substance type:
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula: C46H79BF2N[N+]2O7[O-]P
Molecular formula furigana: C46-H79-B-F2-N3-O8-P
Molecular weight: 881.930
InChI: InChI=1S/C46H79BF2N3O8P/c1-6-8-10-12-14-15-16-17-18-19-20-22-24-29-45(53)57-38-44(39-59-61(55,56)58-36-35-52(3,4)5)60-46(54)30-26-25-28-41-32-34-43-37-42-33-31-40(27-23-21-13-11-9-7-2)50(42)47(48,49)51(41)43/h31-34,37,44H,6-30,35-36,38-39H2,1-5H3/q+1/t44-/m1/s1
InChI key: LTOATDDRHFEISE-USYZEHPZSA-N
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCc1ccc2C=C3C=CC(=[N+]3[B](F)(F)n12)CCCCCCCC
Systematic name  (3):
  • [O-[1-O-パルミトイル-2-O-[5-[4,4-ジフルオロ-3-オクチル-3a-アゾニア-4a-アザ-4-ボラ(IV)-s-インダセン-5-イル]バレリル]-L-グリセロ-3-ホスホ]コリン]アニオン
  • 2,2-ジフルオロ-4-(5-{[(2R)-1-(ヘキサデカノイルオキシ)-3-{[2-(トリメチルアザニウミル)エチル ホスホナト]オキシ}プロパン-2-イル]オキシ}-5-オキソペンチル)-12-オクチル-1λ5,3-ジアザ-2λ4-ボラトリシクロ[7.3.0.03,7]ドデカ-1(12),4,6,8,10-ペンタエン-1-イリウム
  • 2,2-difluoro-4-(5-{[(2R)-1-(hexadecanoyloxy)-3-{[2-(trimethylazaniumyl)ethyl phosphonato]oxy}propan-2-yl]oxy}-5-oxopentyl)-12-octyl-1λ5,3-diaza-2λ4-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-1-ylium
Other name (1):
  • [O-[1-O-Palmitoyl-2-O-[5-[4,4-difluoro-3-octyl-3a-azonia-4a-aza-4-bora(IV)-s-indacene-5-yl]valeryl]-L-glycero-3-phospho]choline]anion
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