5,8,14,17,23,26,32,35-octaethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

C48H88N8O8 — CID 54182483

IUPAC5,8,14,17,23,26,32,35-octaethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESCCOC1CCC(OCC)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(OCC)CCC(OCC)C63)C3C(OCC)CCC(OCC)C53)C3C(OCC)CCC(OCC)C43)C12
InChIInChI=1S/C48H88N8O8/c1-9-57-25-17-18-26(58-10-2)34-33(25)41-49-42(34)54-44-37-29(61-13-5)21-22-30(62-14-6)38(37)46(51-44)56-48-40-32(64-16-8)24-23-31(63-15-7)39(40)47(52-48)55-45-36-28(60-12-4)20-19-27(59-11-3)35(36)43(50-45)53-41/h25-56H,9-24H2,1-8H3
InChIKeyRRRPDHKRROEDCP-UHFFFAOYSA-N
MW905.28 g/mol
LogP2.73
Rot. Bonds16

About 5,8,14,17,23,26,32,35-octaethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

5,8,14,17,23,26,32,35-octaethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (PubChem CID 54182483) has the molecular formula C48H88N8O8 and a molecular weight of 905.28 g/mol. Its IUPAC name is 5,8,14,17,23,26,32,35-octaethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.

Molecular Properties

Compound Name5,8,14,17,23,26,32,35-octaethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
PubChem CID54182483
Molecular FormulaC48H88N8O8
Molecular Weight905.28 g/mol
Exact Mass904.67
IUPAC Name5,8,14,17,23,26,32,35-octaethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESCCOC1CCC(OCC)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(OCC)CCC(OCC)C63)C3C(OCC)CCC(OCC)C53)C3C(OCC)CCC(OCC)C43)C12
InChIInChI=1S/C48H88N8O8/c1-9-57-25-17-18-26(58-10-2)34-33(25)41-49-42(34)54-44-37-29(61-13-5)21-22-30(62-14-6)38(37)46(51-44)56-48-40-32(64-16-8)24-23-31(63-15-7)39(40)47(52-48)55-45-36-28(60-12-4)20-19-27(59-11-3)35(36)43(50-45)53-41/h25-56H,9-24H2,1-8H3
InChIKeyRRRPDHKRROEDCP-UHFFFAOYSA-N
XLogP2.73
TPSA170.08 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.28
LogP ≤ 52.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze 5,8,14,17,23,26,32,35-octaethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane 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 5,8,14,17,23,26,32,35-octaethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The IUPAC name of 5,8,14,17,23,26,32,35-octaethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (CID 54182483) is 5,8,14,17,23,26,32,35-octaethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.
What is the SMILES notation for 5,8,14,17,23,26,32,35-octaethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The canonical SMILES for 5,8,14,17,23,26,32,35-octaethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is CCOC1CCC(OCC)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(OCC)CCC(OCC)C63)C3C(OCC)CCC(OCC)C53)C3C(OCC)CCC(OCC)C43)C12.
What is the InChIKey of 5,8,14,17,23,26,32,35-octaethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The InChIKey is RRRPDHKRROEDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H88N8O8/c1-9-57-25-17-18-26(58-10-2)34-33(25)41-49-42(34)54-44-37-29(61-13-5)21-22-30(62-14-6)38(37)46(51-44)56-48-40-32(64-16-8)24-23-31(63-15-7)39(40)47(52-48)55-45-36-28(60-12-4)20-19-27(59-11-3)35(36)43(50-45)53-41/h25-56H,9-24H2,1-8H3.
What are the key properties of 5,8,14,17,23,26,32,35-octaethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
5,8,14,17,23,26,32,35-octaethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane has a molecular weight of 905.28 g/mol, XLogP of 2.73, 16 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,14,17,23,26,32,35-octaethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is sourced from PubChem (CID 54182483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).