2-[[5,11,17,23-tetratert-butyl-27-(cyanomethoxy)-26,28-dihydroxy-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]acetonitrile

C44H50N2O4S4 — CID 5255242

About 2-[[5,11,17,23-tetratert-butyl-27-(cyanomethoxy)-26,28-dihydroxy-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]acetonitrile

2-[[5,11,17,23-tetratert-butyl-27-(cyanomethoxy)-26,28-dihydroxy-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]acetonitrile (PubChem CID 5255242) has the molecular formula C44H50N2O4S4 and a molecular weight of 799.16 g/mol. Its IUPAC name is 2-[[5,11,17,23-tetratert-butyl-27-(cyanomethoxy)-26,28-dihydroxy-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]acetonitrile.

Molecular Properties

• Compound Name: 2-[[5,11,17,23-tetratert-butyl-27-(cyanomethoxy)-26,28-dihydroxy-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]acetonitrile
• PubChem CID: 5255242
• Molecular Formula: C44H50N2O4S4
• Molecular Weight: 799.16 g/mol
• Exact Mass: 798.27
• IUPAC Name: 2-[[5,11,17,23-tetratert-butyl-27-(cyanomethoxy)-26,28-dihydroxy-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]acetonitrile
• SMILES: CC(C)(C)c1cc2c(O)c(c1)Sc1cc(C(C)(C)C)cc(c1OCC#N)Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1OCC#N)S2
• InChI: InChI=1S/C44H50N2O4S4/c1-41(2,3)25-17-29-37(47)30(18-25)52-34-22-28(44(10,11)12)24-36(40(34)50-16-14-46)54-32-20-26(42(4,5)6)19-31(38(32)48)53-35-23-27(43(7,8)9)21-33(51-29)39(35)49-15-13-45/h17-24,47-48H,15-16H2,1-12H3
• InChIKey: ZZTYMLRZUUKVJU-UHFFFAOYSA-N
• XLogP: 13.01
• TPSA: 106.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.16
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[5,11,17,23-tetratert-butyl-27-(cyanomethoxy)-26,28-dihydroxy-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]acetonitrile?

The IUPAC name of 2-[[5,11,17,23-tetratert-butyl-27-(cyanomethoxy)-26,28-dihydroxy-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]acetonitrile (CID 5255242) is 2-[[5,11,17,23-tetratert-butyl-27-(cyanomethoxy)-26,28-dihydroxy-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]acetonitrile.

What is the SMILES notation for 2-[[5,11,17,23-tetratert-butyl-27-(cyanomethoxy)-26,28-dihydroxy-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]acetonitrile?

The canonical SMILES for 2-[[5,11,17,23-tetratert-butyl-27-(cyanomethoxy)-26,28-dihydroxy-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]acetonitrile is CC(C)(C)c1cc2c(O)c(c1)Sc1cc(C(C)(C)C)cc(c1OCC#N)Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1OCC#N)S2.

What is the InChIKey of 2-[[5,11,17,23-tetratert-butyl-27-(cyanomethoxy)-26,28-dihydroxy-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]acetonitrile?

The InChIKey is ZZTYMLRZUUKVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N2O4S4/c1-41(2,3)25-17-29-37(47)30(18-25)52-34-22-28(44(10,11)12)24-36(40(34)50-16-14-46)54-32-20-26(42(4,5)6)19-31(38(32)48)53-35-23-27(43(7,8)9)21-33(51-29)39(35)49-15-13-45/h17-24,47-48H,15-16H2,1-12H3.

What are the key properties of 2-[[5,11,17,23-tetratert-butyl-27-(cyanomethoxy)-26,28-dihydroxy-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]acetonitrile?

2-[[5,11,17,23-tetratert-butyl-27-(cyanomethoxy)-26,28-dihydroxy-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]acetonitrile has a molecular weight of 799.16 g/mol, XLogP of 13.01, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5,11,17,23-tetratert-butyl-27-(cyanomethoxy)-26,28-dihydroxy-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]acetonitrile is sourced from PubChem (CID 5255242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).