Chem
J-GLOBAL ID：200907067377664709   Nikkaji number：J675.734K

3-[[4,4-Difluoro-5,7-dimethyl-3a-azonia-4H-4a-aza-4-bora(IV)-s-indacen]-3-yl]propanoic acid [[(1R,2E,6S,10E,11aS,13S,14aR)-1,6,7,8,9,11a,12,13,14,14a-decahydro-1-hydroxy-6-methyl-4-oxo-4H-cyclopent[f]oxacyclotridecin]-13-yl] ester

3-[[4,4-ジフルオロ-5,7-ジメチル-3a-アゾニア-4H-4a-アザ-4-ボラ(IV)-s-インダセン]-3-イル]プロパン酸[[(1R,2E,6S,10E,11aS,13S,14aR)-1,6,7,8,9,11a,12,13,14,14a-デカヒドロ-1-ヒドロキシ-6-メチル-4-オキソ-4H-シクロペンタ[f]オキサシクロトリデシン]-13-イル]
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： C30H37BF2N[N+]O5
Molecular formula furigana： C30-H37-B-F2-N2-O5
Molecular weight： 554.440
InChI： InChI=1S/C30H37BF2N2O5/c1-19-15-20(2)34-27(19)17-24-10-9-23(35(24)31(34,32)33)11-13-30(38)40-25-16-22-8-6-4-5-7-21(3)39-29(37)14-12-28(36)26(22)18-25/h6,8-10,12,14-15,17,21-22,25-26,28,36H,4-5,7,11,13,16,18H2,1-3H3/q+1/b8-6+,14-12+/t21-,22+,25-,26+,28+/m0/s1
InChI key： FVMDITRCYCGHNQ-FFQFNZLWSA-N
SMILES： C[C@H]1CCC/C=C/[C@@H]2C[C@@H](C[C@H]2[C@H](O)/C=C/C(=O)O1)OC(=O)CCC1=[N+]2C(=Cc3c(C)cc(C)n3[B]2(F)F)C=C1
Systematic name  (3)：
  • 3-[[4,4-ジフルオロ-5,7-ジメチル-3a-アゾニア-4H-4a-アザ-4-ボラ(IV)-s-インダセン]-3-イル]プロパン酸[[(1R,2E,6S,10E,11aS,13S,14aR)-1,6,7,8,9,11a,12,13,14,14a-デカヒドロ-1-ヒドロキシ-6-メチル-4-オキソ-4H-シクロペンタ[f]オキサシクロトリデシン]-13-イル]
  • 12-(3-{[(1R,6S,11aS,13S,14aR)-1-ヒドロキシ-6-メチル-4-オキソ-1H,4H,6H,7H,8H,9H,11aH,12H,13H,14H,14aH-シクロペンタ[f]オキサシクロトリデカン-13-イル]オキシ}-3-オキソプロピル)-2,2-ジフルオロ-4,6-ジメチル-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
  • 12-(3-{[(1R,6S,11aS,13S,14aR)-1-hydroxy-6-methyl-4-oxo-1H,4H,6H,7H,8H,9H,11aH,12H,13H,14H,14aH-cyclopenta[f]oxacyclotridecan-13-yl]oxy}-3-oxopropyl)-2,2-difluoro-4,6-dimethyl-1λ5,3-diaza-2λ4-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-1-ylium
Other name (1)：
  • 3-[[4,4-Difluoro-5,7-dimethyl-3a-azonia-4H-4a-aza-4-bora(IV)-s-indacen]-3-yl]propanoic acid [[(1R,2E,6S,10E,11aS,13S,14aR)-1,6,7,8,9,11a,12,13,14,14a-decahydro-1-hydroxy-6-methyl-4-oxo-4H-cyclopent[f]oxacyclotridecin]-13-yl] ester
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