5,11,17,23-tetratert-butyl-25,26,27,28-tetramethoxy-2λ6,8λ6,14λ6,20λ6-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-dodecaene 2,2,8,8,14,14,20,20-octaoxide

C44H56O12S4 — CID 11388920

About 5,11,17,23-tetratert-butyl-25,26,27,28-tetramethoxy-2λ6,8λ6,14λ6,20λ6-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-dodecaene 2,2,8,8,14,14,20,20-octaoxide

5,11,17,23-tetratert-butyl-25,26,27,28-tetramethoxy-2λ6,8λ6,14λ6,20λ6-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-dodecaene 2,2,8,8,14,14,20,20-octaoxide (PubChem CID 11388920) has the molecular formula C44H56O12S4 and a molecular weight of 905.19 g/mol. Its IUPAC name is 5,11,17,23-tetratert-butyl-25,26,27,28-tetramethoxy-2λ6,8λ6,14λ6,20λ6-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-dodecaene 2,2,8,8,14,14,20,20-octaoxide.

Molecular Properties

• Compound Name: 5,11,17,23-tetratert-butyl-25,26,27,28-tetramethoxy-2λ6,8λ6,14λ6,20λ6-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-dodecaene 2,2,8,8,14,14,20,20-octaoxide
• PubChem CID: 11388920
• Molecular Formula: C44H56O12S4
• Molecular Weight: 905.19 g/mol
• Exact Mass: 904.27
• IUPAC Name: 5,11,17,23-tetratert-butyl-25,26,27,28-tetramethoxy-2λ6,8λ6,14λ6,20λ6-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-dodecaene 2,2,8,8,14,14,20,20-octaoxide
• SMILES: COc1c2cc(C(C)(C)C)cc1S(=O)(=O)c1cc(C(C)(C)C)cc(c1OC)S(=O)(=O)c1cc(C(C)(C)C)cc(c1OC)S(=O)(=O)c1cc(C(C)(C)C)cc(c1OC)S2(=O)=O
• InChI: InChI=1S/C44H56O12S4/c1-41(2,3)25-17-29-37(53-13)30(18-25)58(47,48)32-20-27(43(7,8)9)22-34(39(32)55-15)60(51,52)36-24-28(44(10,11)12)23-35(40(36)56-16)59(49,50)33-21-26(42(4,5)6)19-31(38(33)54-14)57(29,45)46/h17-24H,1-16H3
• InChIKey: BGGRLBXMNNBZFI-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 173.48 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.19
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetratert-butyl-25,26,27,28-tetramethoxy-2λ6,8λ6,14λ6,20λ6-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-dodecaene 2,2,8,8,14,14,20,20-octaoxide?

The IUPAC name of 5,11,17,23-tetratert-butyl-25,26,27,28-tetramethoxy-2λ6,8λ6,14λ6,20λ6-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-dodecaene 2,2,8,8,14,14,20,20-octaoxide (CID 11388920) is 5,11,17,23-tetratert-butyl-25,26,27,28-tetramethoxy-2λ6,8λ6,14λ6,20λ6-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-dodecaene 2,2,8,8,14,14,20,20-octaoxide.

What is the SMILES notation for 5,11,17,23-tetratert-butyl-25,26,27,28-tetramethoxy-2λ6,8λ6,14λ6,20λ6-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-dodecaene 2,2,8,8,14,14,20,20-octaoxide?

The canonical SMILES for 5,11,17,23-tetratert-butyl-25,26,27,28-tetramethoxy-2λ6,8λ6,14λ6,20λ6-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-dodecaene 2,2,8,8,14,14,20,20-octaoxide is COc1c2cc(C(C)(C)C)cc1S(=O)(=O)c1cc(C(C)(C)C)cc(c1OC)S(=O)(=O)c1cc(C(C)(C)C)cc(c1OC)S(=O)(=O)c1cc(C(C)(C)C)cc(c1OC)S2(=O)=O.

What is the InChIKey of 5,11,17,23-tetratert-butyl-25,26,27,28-tetramethoxy-2λ6,8λ6,14λ6,20λ6-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-dodecaene 2,2,8,8,14,14,20,20-octaoxide?

The InChIKey is BGGRLBXMNNBZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56O12S4/c1-41(2,3)25-17-29-37(53-13)30(18-25)58(47,48)32-20-27(43(7,8)9)22-34(39(32)55-15)60(51,52)36-24-28(44(10,11)12)23-35(40(36)56-16)59(49,50)33-21-26(42(4,5)6)19-31(38(33)54-14)57(29,45)46/h17-24H,1-16H3.

What are the key properties of 5,11,17,23-tetratert-butyl-25,26,27,28-tetramethoxy-2λ6,8λ6,14λ6,20λ6-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-dodecaene 2,2,8,8,14,14,20,20-octaoxide?

5,11,17,23-tetratert-butyl-25,26,27,28-tetramethoxy-2λ6,8λ6,14λ6,20λ6-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-dodecaene 2,2,8,8,14,14,20,20-octaoxide has a molecular weight of 905.19 g/mol, XLogP of 8.56, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11,17,23-tetratert-butyl-25,26,27,28-tetramethoxy-2λ6,8λ6,14λ6,20λ6-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-dodecaene 2,2,8,8,14,14,20,20-octaoxide is sourced from PubChem (CID 11388920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).