(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

C41H47F3O5S5 — CID 102025801

IUPAC(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
SMILESCC(C)(C)c1cc2cc(c1)Sc1cc(C(C)(C)C)cc(c1OS(=O)(=O)C(F)(F)F)Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1O)S2
InChIInChI=1S/C41H47F3O5S5/c1-37(2,3)22-13-26-21-27(14-22)51-32-19-25(40(10,11)12)20-33(36(32)49-54(47,48)41(42,43)44)53-31-18-24(39(7,8)9)17-30(35(31)46)52-29-16-23(38(4,5)6)15-28(50-26)34(29)45/h13-21,45-46H,1-12H3
InChIKeyBMHKGVSOSCEJPT-UHFFFAOYSA-N
MW837.15 g/mol
LogP13.43
Rot. Bonds2

About (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

(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 (PubChem CID 102025801) has the molecular formula C41H47F3O5S5 and a molecular weight of 837.15 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102025801
Molecular FormulaC41H47F3O5S5
Molecular Weight837.15 g/mol
Exact Mass836.20
IUPAC Name(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
SMILESCC(C)(C)c1cc2cc(c1)Sc1cc(C(C)(C)C)cc(c1OS(=O)(=O)C(F)(F)F)Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1O)S2
InChIInChI=1S/C41H47F3O5S5/c1-37(2,3)22-13-26-21-27(14-22)51-32-19-25(40(10,11)12)20-33(36(32)49-54(47,48)41(42,43)44)53-31-18-24(39(7,8)9)17-30(35(31)46)52-29-16-23(38(4,5)6)15-28(50-26)34(29)45/h13-21,45-46H,1-12H3
InChIKeyBMHKGVSOSCEJPT-UHFFFAOYSA-N
XLogP13.43
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.15
LogP ≤ 513.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)c1cc2cc(c1)Sc1cc(C(C)(C)C)cc(c1OS(=O)(=O)C(F)(F)F)Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1O)S2.
What is the InChIKey of (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?
The InChIKey is BMHKGVSOSCEJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47F3O5S5/c1-37(2,3)22-13-26-21-27(14-22)51-32-19-25(40(10,11)12)20-33(36(32)49-54(47,48)41(42,43)44)53-31-18-24(39(7,8)9)17-30(35(31)46)52-29-16-23(38(4,5)6)15-28(50-26)34(29)45/h13-21,45-46H,1-12H3.
What are the key properties of (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?
(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 has a molecular weight of 837.15 g/mol, XLogP of 13.43, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102025801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).