dicesium;propan-2-one;(2R,26R,51R,54R)-6,24,30,48-tetramethoxy-2,26,51,54-tetramethyl-9,12,15,18,21,33,36,39,42,45-decaoxaheptacyclo[27.19.3.35,25.03,8.027,32.046,50.022,53]tetrapentaconta-1(48),3,5,7,22,24,27,29,31,46,49,52-dodecaene;dihexafluorophosphate

C55H74Cs2F12O15P2 — CID 139200233

IUPACdicesium;propan-2-one;(2R,26R,51R,54R)-6,24,30,48-tetramethoxy-2,26,51,54-tetramethyl-9,12,15,18,21,33,36,39,42,45-decaoxaheptacyclo[27.19.3.35,25.03,8.027,32.046,50.022,53]tetrapentaconta-1(48),3,5,7,22,24,27,29,31,46,49,52-dodecaene;dihexafluorophosphate
SMILESCC(C)=O.COc1cc2c3cc1[C@@H](C)c1cc(c(OC)cc1OCCOCCOCCOCCO2)[C@H](C)c1cc2c(OC)cc1OCCOCCOCCOCCOc1cc(OC)c(cc1[C@H]2C)[C@@H]3C.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Cs+].[Cs+]
InChIInChI=1S/C52H68O14.C3H6O.2Cs.2F6P/c1-33-37-25-43-36(4)40-28-42-34(2)38-26-44(52(30-46(38)54-6)66-24-20-62-16-12-58-10-14-60-18-22-64-50(42)32-48(40)56-8)35(3)39-27-41(33)49(31-47(39)55-7)63-21-17-59-13-9-57-11-15-61-19-23-65-51(43)29-45(37)53-5;1-3(2)4;;;2*1-7(2,3,4,5)6/h25-36H,9-24H2,1-8H3;1-2H3;;;;/q;;2*+1;2*-1/t33-,34+,35-,36-;;;;;/m0...../s1
InChIKeyWCYPQCDXEDPFHM-UZBQDRAZSA-N
MW1530.92 g/mol
LogP9.65
Rot. Bonds4

About dicesium;propan-2-one;(2R,26R,51R,54R)-6,24,30,48-tetramethoxy-2,26,51,54-tetramethyl-9,12,15,18,21,33,36,39,42,45-decaoxaheptacyclo[27.19.3.35,25.03,8.027,32.046,50.022,53]tetrapentaconta-1(48),3,5,7,22,24,27,29,31,46,49,52-dodecaene;dihexafluorophosphate

dicesium;propan-2-one;(2R,26R,51R,54R)-6,24,30,48-tetramethoxy-2,26,51,54-tetramethyl-9,12,15,18,21,33,36,39,42,45-decaoxaheptacyclo[27.19.3.35,25.03,8.027,32.046,50.022,53]tetrapentaconta-1(48),3,5,7,22,24,27,29,31,46,49,52-dodecaene;dihexafluorophosphate (PubChem CID 139200233) has the molecular formula C55H74Cs2F12O15P2 and a molecular weight of 1530.92 g/mol. Its IUPAC name is dicesium;propan-2-one;(2R,26R,51R,54R)-6,24,30,48-tetramethoxy-2,26,51,54-tetramethyl-9,12,15,18,21,33,36,39,42,45-decaoxaheptacyclo[27.19.3.35,25.03,8.027,32.046,50.022,53]tetrapentaconta-1(48),3,5,7,22,24,27,29,31,46,49,52-dodecaene;dihexafluorophosphate.

Molecular Properties

Compound Namedicesium;propan-2-one;(2R,26R,51R,54R)-6,24,30,48-tetramethoxy-2,26,51,54-tetramethyl-9,12,15,18,21,33,36,39,42,45-decaoxaheptacyclo[27.19.3.35,25.03,8.027,32.046,50.022,53]tetrapentaconta-1(48),3,5,7,22,24,27,29,31,46,49,52-dodecaene;dihexafluorophosphate
PubChem CID139200233
Molecular FormulaC55H74Cs2F12O15P2
Molecular Weight1530.92 g/mol
Exact Mass1530.24
IUPAC Namedicesium;propan-2-one;(2R,26R,51R,54R)-6,24,30,48-tetramethoxy-2,26,51,54-tetramethyl-9,12,15,18,21,33,36,39,42,45-decaoxaheptacyclo[27.19.3.35,25.03,8.027,32.046,50.022,53]tetrapentaconta-1(48),3,5,7,22,24,27,29,31,46,49,52-dodecaene;dihexafluorophosphate
SMILESCC(C)=O.COc1cc2c3cc1[C@@H](C)c1cc(c(OC)cc1OCCOCCOCCOCCO2)[C@H](C)c1cc2c(OC)cc1OCCOCCOCCOCCOc1cc(OC)c(cc1[C@H]2C)[C@@H]3C.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Cs+].[Cs+]
InChIInChI=1S/C52H68O14.C3H6O.2Cs.2F6P/c1-33-37-25-43-36(4)40-28-42-34(2)38-26-44(52(30-46(38)54-6)66-24-20-62-16-12-58-10-14-60-18-22-64-50(42)32-48(40)56-8)35(3)39-27-41(33)49(31-47(39)55-7)63-21-17-59-13-9-57-11-15-61-19-23-65-51(43)29-45(37)53-5;1-3(2)4;;;2*1-7(2,3,4,5)6/h25-36H,9-24H2,1-8H3;1-2H3;;;;/q;;2*+1;2*-1/t33-,34+,35-,36-;;;;;/m0...../s1
InChIKeyWCYPQCDXEDPFHM-UZBQDRAZSA-N
XLogP9.65
TPSA146.29 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001530.92
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze dicesium;propan-2-one;(2R,26R,51R,54R)-6,24,30,48-tetramethoxy-2,26,51,54-tetramethyl-9,12,15,18,21,33,36,39,42,45-decaoxaheptacyclo[27.19.3.35,25.03,8.027,32.046,50.022,53]tetrapentaconta-1(48),3,5,7,22,24,27,29,31,46,49,52-dodecaene;dihexafluorophosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dicesium;propan-2-one;(2R,26R,51R,54R)-6,24,30,48-tetramethoxy-2,26,51,54-tetramethyl-9,12,15,18,21,33,36,39,42,45-decaoxaheptacyclo[27.19.3.35,25.03,8.027,32.046,50.022,53]tetrapentaconta-1(48),3,5,7,22,24,27,29,31,46,49,52-dodecaene;dihexafluorophosphate?
The IUPAC name of dicesium;propan-2-one;(2R,26R,51R,54R)-6,24,30,48-tetramethoxy-2,26,51,54-tetramethyl-9,12,15,18,21,33,36,39,42,45-decaoxaheptacyclo[27.19.3.35,25.03,8.027,32.046,50.022,53]tetrapentaconta-1(48),3,5,7,22,24,27,29,31,46,49,52-dodecaene;dihexafluorophosphate (CID 139200233) is dicesium;propan-2-one;(2R,26R,51R,54R)-6,24,30,48-tetramethoxy-2,26,51,54-tetramethyl-9,12,15,18,21,33,36,39,42,45-decaoxaheptacyclo[27.19.3.35,25.03,8.027,32.046,50.022,53]tetrapentaconta-1(48),3,5,7,22,24,27,29,31,46,49,52-dodecaene;dihexafluorophosphate.
What is the SMILES notation for dicesium;propan-2-one;(2R,26R,51R,54R)-6,24,30,48-tetramethoxy-2,26,51,54-tetramethyl-9,12,15,18,21,33,36,39,42,45-decaoxaheptacyclo[27.19.3.35,25.03,8.027,32.046,50.022,53]tetrapentaconta-1(48),3,5,7,22,24,27,29,31,46,49,52-dodecaene;dihexafluorophosphate?
The canonical SMILES for dicesium;propan-2-one;(2R,26R,51R,54R)-6,24,30,48-tetramethoxy-2,26,51,54-tetramethyl-9,12,15,18,21,33,36,39,42,45-decaoxaheptacyclo[27.19.3.35,25.03,8.027,32.046,50.022,53]tetrapentaconta-1(48),3,5,7,22,24,27,29,31,46,49,52-dodecaene;dihexafluorophosphate is CC(C)=O.COc1cc2c3cc1[C@@H](C)c1cc(c(OC)cc1OCCOCCOCCOCCO2)[C@H](C)c1cc2c(OC)cc1OCCOCCOCCOCCOc1cc(OC)c(cc1[C@H]2C)[C@@H]3C.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Cs+].[Cs+].
What is the InChIKey of dicesium;propan-2-one;(2R,26R,51R,54R)-6,24,30,48-tetramethoxy-2,26,51,54-tetramethyl-9,12,15,18,21,33,36,39,42,45-decaoxaheptacyclo[27.19.3.35,25.03,8.027,32.046,50.022,53]tetrapentaconta-1(48),3,5,7,22,24,27,29,31,46,49,52-dodecaene;dihexafluorophosphate?
The InChIKey is WCYPQCDXEDPFHM-UZBQDRAZSA-N. The full InChI is InChI=1S/C52H68O14.C3H6O.2Cs.2F6P/c1-33-37-25-43-36(4)40-28-42-34(2)38-26-44(52(30-46(38)54-6)66-24-20-62-16-12-58-10-14-60-18-22-64-50(42)32-48(40)56-8)35(3)39-27-41(33)49(31-47(39)55-7)63-21-17-59-13-9-57-11-15-61-19-23-65-51(43)29-45(37)53-5;1-3(2)4;;;2*1-7(2,3,4,5)6/h25-36H,9-24H2,1-8H3;1-2H3;;;;/q;;2*+1;2*-1/t33-,34+,35-,36-;;;;;/m0...../s1.
What are the key properties of dicesium;propan-2-one;(2R,26R,51R,54R)-6,24,30,48-tetramethoxy-2,26,51,54-tetramethyl-9,12,15,18,21,33,36,39,42,45-decaoxaheptacyclo[27.19.3.35,25.03,8.027,32.046,50.022,53]tetrapentaconta-1(48),3,5,7,22,24,27,29,31,46,49,52-dodecaene;dihexafluorophosphate?
dicesium;propan-2-one;(2R,26R,51R,54R)-6,24,30,48-tetramethoxy-2,26,51,54-tetramethyl-9,12,15,18,21,33,36,39,42,45-decaoxaheptacyclo[27.19.3.35,25.03,8.027,32.046,50.022,53]tetrapentaconta-1(48),3,5,7,22,24,27,29,31,46,49,52-dodecaene;dihexafluorophosphate has a molecular weight of 1530.92 g/mol, XLogP of 9.65, 4 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;propan-2-one;(2R,26R,51R,54R)-6,24,30,48-tetramethoxy-2,26,51,54-tetramethyl-9,12,15,18,21,33,36,39,42,45-decaoxaheptacyclo[27.19.3.35,25.03,8.027,32.046,50.022,53]tetrapentaconta-1(48),3,5,7,22,24,27,29,31,46,49,52-dodecaene;dihexafluorophosphate is sourced from PubChem (CID 139200233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).