octyl 4-(2,12-didodecoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate

C59H79FO4S4 — CID 89136962

IUPACoctyl 4-(2,12-didodecoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
SMILESCCCCCCCCCCCCOc1c2cc3cc(-c4sc(C)c5sc(C(=O)OCCCCCCCC)c(F)c45)sc3cc2c(OCCCCCCCCCCCC)c2cc3cc(C)sc3cc12
InChIInChI=1S/C59H79FO4S4/c1-6-9-12-15-18-20-22-24-27-29-32-62-54-45-36-43-35-41(4)65-49(43)39-47(45)55(63-33-30-28-25-23-21-19-16-13-10-7-2)46-37-44-38-51(67-50(44)40-48(46)54)57-52-53(60)58(68-56(52)42(5)66-57)59(61)64-34-31-26-17-14-11-8-3/h35-40H,6-34H2,1-5H3
InChIKeyXMJUPFDXSQVZLF-UHFFFAOYSA-N
MW999.54 g/mol
LogP21.24
Rot. Bonds33

About octyl 4-(2,12-didodecoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate

octyl 4-(2,12-didodecoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate (PubChem CID 89136962) has the molecular formula C59H79FO4S4 and a molecular weight of 999.54 g/mol. Its IUPAC name is octyl 4-(2,12-didodecoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate.

Molecular Properties

Compound Nameoctyl 4-(2,12-didodecoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
PubChem CID89136962
Molecular FormulaC59H79FO4S4
Molecular Weight999.54 g/mol
Exact Mass998.48
IUPAC Nameoctyl 4-(2,12-didodecoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
SMILESCCCCCCCCCCCCOc1c2cc3cc(-c4sc(C)c5sc(C(=O)OCCCCCCCC)c(F)c45)sc3cc2c(OCCCCCCCCCCCC)c2cc3cc(C)sc3cc12
InChIInChI=1S/C59H79FO4S4/c1-6-9-12-15-18-20-22-24-27-29-32-62-54-45-36-43-35-41(4)65-49(43)39-47(45)55(63-33-30-28-25-23-21-19-16-13-10-7-2)46-37-44-38-51(67-50(44)40-48(46)54)57-52-53(60)58(68-56(52)42(5)66-57)59(61)64-34-31-26-17-14-11-8-3/h35-40H,6-34H2,1-5H3
InChIKeyXMJUPFDXSQVZLF-UHFFFAOYSA-N
XLogP21.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.54
LogP ≤ 521.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze octyl 4-(2,12-didodecoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of octyl 4-(2,12-didodecoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate?
The IUPAC name of octyl 4-(2,12-didodecoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate (CID 89136962) is octyl 4-(2,12-didodecoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate.
What is the SMILES notation for octyl 4-(2,12-didodecoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate?
The canonical SMILES for octyl 4-(2,12-didodecoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate is CCCCCCCCCCCCOc1c2cc3cc(-c4sc(C)c5sc(C(=O)OCCCCCCCC)c(F)c45)sc3cc2c(OCCCCCCCCCCCC)c2cc3cc(C)sc3cc12.
What is the InChIKey of octyl 4-(2,12-didodecoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate?
The InChIKey is XMJUPFDXSQVZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H79FO4S4/c1-6-9-12-15-18-20-22-24-27-29-32-62-54-45-36-43-35-41(4)65-49(43)39-47(45)55(63-33-30-28-25-23-21-19-16-13-10-7-2)46-37-44-38-51(67-50(44)40-48(46)54)57-52-53(60)58(68-56(52)42(5)66-57)59(61)64-34-31-26-17-14-11-8-3/h35-40H,6-34H2,1-5H3.
What are the key properties of octyl 4-(2,12-didodecoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate?
octyl 4-(2,12-didodecoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate has a molecular weight of 999.54 g/mol, XLogP of 21.24, 33 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-(2,12-didodecoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate is sourced from PubChem (CID 89136962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).