(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl) trifluoromethanesulfonate

C41H47F3O6S5 — CID 102577573

IUPAC(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl) trifluoromethanesulfonate
SMILESCC(C)(C)c1cc2c(O)c(c1)Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1OS(=O)(=O)C(F)(F)F)Sc1cc(C(C)(C)C)cc(c1O)S2
InChIInChI=1S/C41H47F3O6S5/c1-37(2,3)21-13-25-33(45)26(14-21)52-28-16-23(39(7,8)9)18-30(35(28)47)54-32-20-24(40(10,11)12)19-31(36(32)50-55(48,49)41(42,43)44)53-29-17-22(38(4,5)6)15-27(51-25)34(29)46/h13-20,45-47H,1-12H3
InChIKeyOTCCBBNLOPMRIA-UHFFFAOYSA-N
MW853.15 g/mol
LogP13.14
Rot. Bonds2

About (5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl) trifluoromethanesulfonate

(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl) trifluoromethanesulfonate (PubChem CID 102577573) has the molecular formula C41H47F3O6S5 and a molecular weight of 853.15 g/mol. Its IUPAC name is (5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl) trifluoromethanesulfonate
PubChem CID102577573
Molecular FormulaC41H47F3O6S5
Molecular Weight853.15 g/mol
Exact Mass852.19
IUPAC Name(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl) trifluoromethanesulfonate
SMILESCC(C)(C)c1cc2c(O)c(c1)Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1OS(=O)(=O)C(F)(F)F)Sc1cc(C(C)(C)C)cc(c1O)S2
InChIInChI=1S/C41H47F3O6S5/c1-37(2,3)21-13-25-33(45)26(14-21)52-28-16-23(39(7,8)9)18-30(35(28)47)54-32-20-24(40(10,11)12)19-31(36(32)50-55(48,49)41(42,43)44)53-29-17-22(38(4,5)6)15-27(51-25)34(29)46/h13-20,45-47H,1-12H3
InChIKeyOTCCBBNLOPMRIA-UHFFFAOYSA-N
XLogP13.14
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.15
LogP ≤ 513.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl) trifluoromethanesulfonate with MolForge

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Related Compounds

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4-tert-Butylsulfonylcalix(4)arene
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1-Fluoro-4-(4-fluorophenyl)sulfonylbenzene;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol
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(5,11,17,23-Tetratert-butyl-26,27-dihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl) trifluoromethanesulfonate
CID 102025801
2,2'-Sulphonylbis(4-(t-butyl)phenol)
CID 14848716
4-[2,2,2-Trifluoro-1-[4-(4-fluorophenyl)sulfonylphenyl]-1-(4-hydroxyphenyl)ethyl]phenol
CID 57957182
1,1-Bis(4-hydroxyphenyl)-1-[4-(4-fluorophenylsulfonyl)phenyl]ethane
CID 71347242
[4-[3,5-Bis[4-(trifluoromethylsulfonyloxy)-3-(trimethyl-lambda4-sulfanyl)phenyl]phenyl]-2-(trimethyl-lambda4-sulfanyl)phenyl] trifluoromethanesulfonate
CID 156533288
4-[1,1,1,3,3,3-Hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol
CID 159737289
4-[1,1,1,3,3,3-Hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol
CID 159773457
4-[1,1,1,3,3,3-Hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;4-(4-hydroxy-3-methylphenyl)-2-methylphenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol
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Frequently Asked Questions

What is the IUPAC name of (5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl) trifluoromethanesulfonate?
The IUPAC name of (5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl) trifluoromethanesulfonate (CID 102577573) is (5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl) trifluoromethanesulfonate.
What is the SMILES notation for (5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl) trifluoromethanesulfonate?
The canonical SMILES for (5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl) trifluoromethanesulfonate is CC(C)(C)c1cc2c(O)c(c1)Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1OS(=O)(=O)C(F)(F)F)Sc1cc(C(C)(C)C)cc(c1O)S2.
What is the InChIKey of (5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl) trifluoromethanesulfonate?
The InChIKey is OTCCBBNLOPMRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47F3O6S5/c1-37(2,3)21-13-25-33(45)26(14-21)52-28-16-23(39(7,8)9)18-30(35(28)47)54-32-20-24(40(10,11)12)19-31(36(32)50-55(48,49)41(42,43)44)53-29-17-22(38(4,5)6)15-27(51-25)34(29)46/h13-20,45-47H,1-12H3.
What are the key properties of (5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl) trifluoromethanesulfonate?
(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl) trifluoromethanesulfonate has a molecular weight of 853.15 g/mol, XLogP of 13.14, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl) trifluoromethanesulfonate is sourced from PubChem (CID 102577573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).