(5,11,17-tritert-butyl-14,22-dioxo-8-hexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl) trifluoromethanesulfonate

C35H33F3O5S — CID 134958834

IUPAC(5,11,17-tritert-butyl-14,22-dioxo-8-hexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl) trifluoromethanesulfonate
SMILESCC(C)(C)c1cc2c3c(c1)c(=O)c1cc(C(C)(C)C)cc4c(OS(=O)(=O)C(F)(F)F)c5cc(C(C)(C)C)cc(c2=O)c5c-3c41
InChIInChI=1S/C35H33F3O5S/c1-32(2,3)16-10-19-25-20(11-16)30(40)22-13-18(34(7,8)9)15-24-27(22)28(25)26-21(29(19)39)12-17(33(4,5)6)14-23(26)31(24)43-44(41,42)35(36,37)38/h10-15H,1-9H3
InChIKeyHPSVTGRIVJKRQI-UHFFFAOYSA-N
MW622.71 g/mol
LogP8.56
Rot. Bonds2

About (5,11,17-tritert-butyl-14,22-dioxo-8-hexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl) trifluoromethanesulfonate

(5,11,17-tritert-butyl-14,22-dioxo-8-hexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl) trifluoromethanesulfonate (PubChem CID 134958834) has the molecular formula C35H33F3O5S and a molecular weight of 622.71 g/mol. Its IUPAC name is (5,11,17-tritert-butyl-14,22-dioxo-8-hexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5,11,17-tritert-butyl-14,22-dioxo-8-hexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl) trifluoromethanesulfonate
PubChem CID134958834
Molecular FormulaC35H33F3O5S
Molecular Weight622.71 g/mol
Exact Mass622.20
IUPAC Name(5,11,17-tritert-butyl-14,22-dioxo-8-hexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl) trifluoromethanesulfonate
SMILESCC(C)(C)c1cc2c3c(c1)c(=O)c1cc(C(C)(C)C)cc4c(OS(=O)(=O)C(F)(F)F)c5cc(C(C)(C)C)cc(c2=O)c5c-3c41
InChIInChI=1S/C35H33F3O5S/c1-32(2,3)16-10-19-25-20(11-16)30(40)22-13-18(34(7,8)9)15-24-27(22)28(25)26-21(29(19)39)12-17(33(4,5)6)14-23(26)31(24)43-44(41,42)35(36,37)38/h10-15H,1-9H3
InChIKeyHPSVTGRIVJKRQI-UHFFFAOYSA-N
XLogP8.56
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.71
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (5,11,17-tritert-butyl-14,22-dioxo-8-hexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl) trifluoromethanesulfonate with MolForge

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Related Compounds

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5,11,17-Tritert-butyl-22-hydroxyhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(20),2,4,6,9(21),10,12,15,17,19(22)-decaene-8,14-dione
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Frequently Asked Questions

What is the IUPAC name of (5,11,17-tritert-butyl-14,22-dioxo-8-hexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl) trifluoromethanesulfonate?
The IUPAC name of (5,11,17-tritert-butyl-14,22-dioxo-8-hexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl) trifluoromethanesulfonate (CID 134958834) is (5,11,17-tritert-butyl-14,22-dioxo-8-hexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl) trifluoromethanesulfonate.
What is the SMILES notation for (5,11,17-tritert-butyl-14,22-dioxo-8-hexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl) trifluoromethanesulfonate?
The canonical SMILES for (5,11,17-tritert-butyl-14,22-dioxo-8-hexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl) trifluoromethanesulfonate is CC(C)(C)c1cc2c3c(c1)c(=O)c1cc(C(C)(C)C)cc4c(OS(=O)(=O)C(F)(F)F)c5cc(C(C)(C)C)cc(c2=O)c5c-3c41.
What is the InChIKey of (5,11,17-tritert-butyl-14,22-dioxo-8-hexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl) trifluoromethanesulfonate?
The InChIKey is HPSVTGRIVJKRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3O5S/c1-32(2,3)16-10-19-25-20(11-16)30(40)22-13-18(34(7,8)9)15-24-27(22)28(25)26-21(29(19)39)12-17(33(4,5)6)14-23(26)31(24)43-44(41,42)35(36,37)38/h10-15H,1-9H3.
What are the key properties of (5,11,17-tritert-butyl-14,22-dioxo-8-hexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl) trifluoromethanesulfonate?
(5,11,17-tritert-butyl-14,22-dioxo-8-hexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl) trifluoromethanesulfonate has a molecular weight of 622.71 g/mol, XLogP of 8.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,11,17-tritert-butyl-14,22-dioxo-8-hexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl) trifluoromethanesulfonate is sourced from PubChem (CID 134958834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).