S-[2-[[26,27,28-tris(2-acetylsulfanylethoxy)-5,11,17,23-tetratert-butyl-25-pentacyclo[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-dodecaenyl]oxy]ethyl] ethanethioate

C60H80O8S4 — CID 15784736

IUPACS-[2-[[26,27,28-tris(2-acetylsulfanylethoxy)-5,11,17,23-tetratert-butyl-25-pentacyclo[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-dodecaenyl]oxy]ethyl] ethanethioate
SMILESCC(=O)SCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCSC(C)=O)Cc1cc(C(C)(C)C)cc(c1OCCSC(C)=O)Cc1cc(C(C)(C)C)cc(c1OCCSC(C)=O)C2
InChIInChI=1S/C60H80O8S4/c1-37(61)69-21-17-65-53-41-25-43-31-50(58(8,9)10)33-45(54(43)66-18-22-70-38(2)62)27-47-35-52(60(14,15)16)36-48(56(47)68-20-24-72-40(4)64)28-46-34-51(59(11,12)13)32-44(55(46)67-19-23-71-39(3)63)26-42(53)30-49(29-41)57(5,6)7/h29-36H,17-28H2,1-16H3
InChIKeySOLXMYQSYGHIDY-UHFFFAOYSA-N
MW1057.56 g/mol
LogP14.19
Rot. Bonds16

About S-[2-[[26,27,28-tris(2-acetylsulfanylethoxy)-5,11,17,23-tetratert-butyl-25-pentacyclo[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-dodecaenyl]oxy]ethyl] ethanethioate

S-[2-[[26,27,28-tris(2-acetylsulfanylethoxy)-5,11,17,23-tetratert-butyl-25-pentacyclo[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-dodecaenyl]oxy]ethyl] ethanethioate (PubChem CID 15784736) has the molecular formula C60H80O8S4 and a molecular weight of 1057.56 g/mol. Its IUPAC name is S-[2-[[26,27,28-tris(2-acetylsulfanylethoxy)-5,11,17,23-tetratert-butyl-25-pentacyclo[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-dodecaenyl]oxy]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[[26,27,28-tris(2-acetylsulfanylethoxy)-5,11,17,23-tetratert-butyl-25-pentacyclo[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-dodecaenyl]oxy]ethyl] ethanethioate
PubChem CID15784736
Molecular FormulaC60H80O8S4
Molecular Weight1057.56 g/mol
Exact Mass1056.47
IUPAC NameS-[2-[[26,27,28-tris(2-acetylsulfanylethoxy)-5,11,17,23-tetratert-butyl-25-pentacyclo[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-dodecaenyl]oxy]ethyl] ethanethioate
SMILESCC(=O)SCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCSC(C)=O)Cc1cc(C(C)(C)C)cc(c1OCCSC(C)=O)Cc1cc(C(C)(C)C)cc(c1OCCSC(C)=O)C2
InChIInChI=1S/C60H80O8S4/c1-37(61)69-21-17-65-53-41-25-43-31-50(58(8,9)10)33-45(54(43)66-18-22-70-38(2)62)27-47-35-52(60(14,15)16)36-48(56(47)68-20-24-72-40(4)64)28-46-34-51(59(11,12)13)32-44(55(46)67-19-23-71-39(3)63)26-42(53)30-49(29-41)57(5,6)7/h29-36H,17-28H2,1-16H3
InChIKeySOLXMYQSYGHIDY-UHFFFAOYSA-N
XLogP14.19
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.56
LogP ≤ 514.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[2-[[26,27,28-tris(2-acetylsulfanylethoxy)-5,11,17,23-tetratert-butyl-25-pentacyclo[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-dodecaenyl]oxy]ethyl] ethanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[2-[[26,27,28-tris(2-acetylsulfanylethoxy)-5,11,17,23-tetratert-butyl-25-pentacyclo[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-dodecaenyl]oxy]ethyl] ethanethioate?
The IUPAC name of S-[2-[[26,27,28-tris(2-acetylsulfanylethoxy)-5,11,17,23-tetratert-butyl-25-pentacyclo[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-dodecaenyl]oxy]ethyl] ethanethioate (CID 15784736) is S-[2-[[26,27,28-tris(2-acetylsulfanylethoxy)-5,11,17,23-tetratert-butyl-25-pentacyclo[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-dodecaenyl]oxy]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[[26,27,28-tris(2-acetylsulfanylethoxy)-5,11,17,23-tetratert-butyl-25-pentacyclo[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-dodecaenyl]oxy]ethyl] ethanethioate?
The canonical SMILES for S-[2-[[26,27,28-tris(2-acetylsulfanylethoxy)-5,11,17,23-tetratert-butyl-25-pentacyclo[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-dodecaenyl]oxy]ethyl] ethanethioate is CC(=O)SCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCSC(C)=O)Cc1cc(C(C)(C)C)cc(c1OCCSC(C)=O)Cc1cc(C(C)(C)C)cc(c1OCCSC(C)=O)C2.
What is the InChIKey of S-[2-[[26,27,28-tris(2-acetylsulfanylethoxy)-5,11,17,23-tetratert-butyl-25-pentacyclo[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-dodecaenyl]oxy]ethyl] ethanethioate?
The InChIKey is SOLXMYQSYGHIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H80O8S4/c1-37(61)69-21-17-65-53-41-25-43-31-50(58(8,9)10)33-45(54(43)66-18-22-70-38(2)62)27-47-35-52(60(14,15)16)36-48(56(47)68-20-24-72-40(4)64)28-46-34-51(59(11,12)13)32-44(55(46)67-19-23-71-39(3)63)26-42(53)30-49(29-41)57(5,6)7/h29-36H,17-28H2,1-16H3.
What are the key properties of S-[2-[[26,27,28-tris(2-acetylsulfanylethoxy)-5,11,17,23-tetratert-butyl-25-pentacyclo[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-dodecaenyl]oxy]ethyl] ethanethioate?
S-[2-[[26,27,28-tris(2-acetylsulfanylethoxy)-5,11,17,23-tetratert-butyl-25-pentacyclo[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-dodecaenyl]oxy]ethyl] ethanethioate has a molecular weight of 1057.56 g/mol, XLogP of 14.19, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[26,27,28-tris(2-acetylsulfanylethoxy)-5,11,17,23-tetratert-butyl-25-pentacyclo[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-dodecaenyl]oxy]ethyl] ethanethioate is sourced from PubChem (CID 15784736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).