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]tetracontan-5-yl octanoate

C40H70N8O2 — CID 174350409

IUPAC2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl octanoate
SMILESCCCCCCCC(=O)OC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C40H70N8O2/c1-2-3-4-5-6-22-31(49)50-30-21-13-20-29-32(30)40-47-38-28-19-12-11-18-27(28)36(45-38)43-34-24-15-8-7-14-23(24)33(41-34)42-35-25-16-9-10-17-26(25)37(44-35)46-39(29)48-40/h23-30,32-48H,2-22H2,1H3
InChIKeyRQQFQHNAOUPIHQ-UHFFFAOYSA-N
MW695.05 g/mol
LogP4.49
Rot. Bonds7

About 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]tetracontan-5-yl octanoate

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]tetracontan-5-yl octanoate (PubChem CID 174350409) has the molecular formula C40H70N8O2 and a molecular weight of 695.05 g/mol. Its IUPAC name is 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]tetracontan-5-yl octanoate.

Molecular Properties

Compound Name2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl octanoate
PubChem CID174350409
Molecular FormulaC40H70N8O2
Molecular Weight695.05 g/mol
Exact Mass694.56
IUPAC Name2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl octanoate
SMILESCCCCCCCC(=O)OC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C40H70N8O2/c1-2-3-4-5-6-22-31(49)50-30-21-13-20-29-32(30)40-47-38-28-19-12-11-18-27(28)36(45-38)43-34-24-15-8-7-14-23(24)33(41-34)42-35-25-16-9-10-17-26(25)37(44-35)46-39(29)48-40/h23-30,32-48H,2-22H2,1H3
InChIKeyRQQFQHNAOUPIHQ-UHFFFAOYSA-N
XLogP4.49
TPSA122.54 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.05
LogP ≤ 54.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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]tetracontan-5-yl octanoate with MolForge

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

Launch Full Analysis

Related Compounds

nickel;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]tetracontan-5-yl acetate
CID 174574602
(2-methoxycyclohexyl) hexanoate
CID 78887524
[(1R,2R)-2-hydroxycyclohexyl] decanoate
CID 122221487
2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl nonadecanoate
CID 57264778
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
cyclobutyl pentadecanoate
CID 46229794
2-bicyclo[4.3.2]undecanyl hexadecanoate
CID 90762696
[2-(2-methylprop-2-enoyloxy)cyclohexyl] decanoate
CID 71388892
[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] heptanoate
CID 125473381
cyclopropyl decanoate
CID 154321154
1-O-heptadecyl 6-O-(2-methylcyclohexyl) hexanedioate
CID 91713389
piperidin-2-yl octadecanoate
CID 54524837

Frequently Asked Questions

What is the IUPAC name of 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]tetracontan-5-yl octanoate?
The IUPAC name of 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]tetracontan-5-yl octanoate (CID 174350409) is 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]tetracontan-5-yl octanoate.
What is the SMILES notation for 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]tetracontan-5-yl octanoate?
The canonical SMILES for 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]tetracontan-5-yl octanoate is CCCCCCCC(=O)OC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.
What is the InChIKey of 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]tetracontan-5-yl octanoate?
The InChIKey is RQQFQHNAOUPIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H70N8O2/c1-2-3-4-5-6-22-31(49)50-30-21-13-20-29-32(30)40-47-38-28-19-12-11-18-27(28)36(45-38)43-34-24-15-8-7-14-23(24)33(41-34)42-35-25-16-9-10-17-26(25)37(44-35)46-39(29)48-40/h23-30,32-48H,2-22H2,1H3.
What are the key properties of 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]tetracontan-5-yl octanoate?
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]tetracontan-5-yl octanoate has a molecular weight of 695.05 g/mol, XLogP of 4.49, 7 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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]tetracontan-5-yl octanoate is sourced from PubChem (CID 174350409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).