1-[[5,11,17,23-tetratert-butyl-26,27,28-tris(2-hydroxypropoxy)-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]oxy]propan-2-ol

C52H72O8S4 — CID 101121253

About 1-[[5,11,17,23-tetratert-butyl-26,27,28-tris(2-hydroxypropoxy)-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]oxy]propan-2-ol

1-[[5,11,17,23-tetratert-butyl-26,27,28-tris(2-hydroxypropoxy)-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]oxy]propan-2-ol (PubChem CID 101121253) has the molecular formula C52H72O8S4 and a molecular weight of 953.41 g/mol. Its IUPAC name is 1-[[5,11,17,23-tetratert-butyl-26,27,28-tris(2-hydroxypropoxy)-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]oxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[[5,11,17,23-tetratert-butyl-26,27,28-tris(2-hydroxypropoxy)-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]oxy]propan-2-ol
• PubChem CID: 101121253
• Molecular Formula: C52H72O8S4
• Molecular Weight: 953.41 g/mol
• Exact Mass: 952.41
• IUPAC Name: 1-[[5,11,17,23-tetratert-butyl-26,27,28-tris(2-hydroxypropoxy)-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]oxy]propan-2-ol
• SMILES: CC(O)COc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCC(C)O)Sc1cc(C(C)(C)C)cc(c1OCC(C)O)Sc1cc(C(C)(C)C)cc(c1OCC(C)O)S2
• InChI: InChI=1S/C52H72O8S4/c1-29(53)25-57-45-37-17-33(49(5,6)7)18-38(45)62-40-20-35(51(11,12)13)22-42(47(40)59-27-31(3)55)64-44-24-36(52(14,15)16)23-43(48(44)60-28-32(4)56)63-41-21-34(50(8,9)10)19-39(61-37)46(41)58-26-30(2)54/h17-24,29-32,53-56H,25-28H2,1-16H3
• InChIKey: JQCRSPPHVUKLLB-UHFFFAOYSA-N
• XLogP: 12.83
• TPSA: 117.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.41
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[[5,11,17,23-tetratert-butyl-26,27,28-tris(2-hydroxypropoxy)-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]oxy]propan-2-ol?

The IUPAC name of 1-[[5,11,17,23-tetratert-butyl-26,27,28-tris(2-hydroxypropoxy)-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]oxy]propan-2-ol (CID 101121253) is 1-[[5,11,17,23-tetratert-butyl-26,27,28-tris(2-hydroxypropoxy)-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]oxy]propan-2-ol.

What is the SMILES notation for 1-[[5,11,17,23-tetratert-butyl-26,27,28-tris(2-hydroxypropoxy)-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]oxy]propan-2-ol?

The canonical SMILES for 1-[[5,11,17,23-tetratert-butyl-26,27,28-tris(2-hydroxypropoxy)-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]oxy]propan-2-ol is CC(O)COc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCC(C)O)Sc1cc(C(C)(C)C)cc(c1OCC(C)O)Sc1cc(C(C)(C)C)cc(c1OCC(C)O)S2.

What is the InChIKey of 1-[[5,11,17,23-tetratert-butyl-26,27,28-tris(2-hydroxypropoxy)-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]oxy]propan-2-ol?

The InChIKey is JQCRSPPHVUKLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H72O8S4/c1-29(53)25-57-45-37-17-33(49(5,6)7)18-38(45)62-40-20-35(51(11,12)13)22-42(47(40)59-27-31(3)55)64-44-24-36(52(14,15)16)23-43(48(44)60-28-32(4)56)63-41-21-34(50(8,9)10)19-39(61-37)46(41)58-26-30(2)54/h17-24,29-32,53-56H,25-28H2,1-16H3.

What are the key properties of 1-[[5,11,17,23-tetratert-butyl-26,27,28-tris(2-hydroxypropoxy)-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]oxy]propan-2-ol?

1-[[5,11,17,23-tetratert-butyl-26,27,28-tris(2-hydroxypropoxy)-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]oxy]propan-2-ol has a molecular weight of 953.41 g/mol, XLogP of 12.83, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5,11,17,23-tetratert-butyl-26,27,28-tris(2-hydroxypropoxy)-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]oxy]propan-2-ol is sourced from PubChem (CID 101121253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).