15-chloro-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-5,6,7,8,14-pentacarboxylic acid

C37H55ClN8O10 — CID 173355069

IUPAC15-chloro-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-5,6,7,8,14-pentacarboxylic acid
SMILESO=C(O)C1C(C(=O)O)C(C(=O)O)C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C1C(=O)O)C1CCCCC61)C1CCCCC51)C1CCC(Cl)C(C(=O)O)C41
InChIInChI=1S/C37H55ClN8O10/c38-16-10-9-15-17(18(16)33(47)48)30-44-29(15)42-27-12-6-2-1-5-11(12)25(40-27)39-26-13-7-3-4-8-14(13)28(41-26)43-31-19-20(32(45-30)46-31)22(35(51)52)24(37(55)56)23(36(53)54)21(19)34(49)50/h11-32,39-46H,1-10H2,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)
InChIKeyCEKGEEHSMGOESM-UHFFFAOYSA-N
MW807.35 g/mol
LogP-0.62
Rot. Bonds5

About 15-chloro-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-5,6,7,8,14-pentacarboxylic acid

15-chloro-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-5,6,7,8,14-pentacarboxylic acid (PubChem CID 173355069) has the molecular formula C37H55ClN8O10 and a molecular weight of 807.35 g/mol. Its IUPAC name is 15-chloro-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-5,6,7,8,14-pentacarboxylic acid.

Molecular Properties

Compound Name15-chloro-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-5,6,7,8,14-pentacarboxylic acid
PubChem CID173355069
Molecular FormulaC37H55ClN8O10
Molecular Weight807.35 g/mol
Exact Mass806.37
IUPAC Name15-chloro-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-5,6,7,8,14-pentacarboxylic acid
SMILESO=C(O)C1C(C(=O)O)C(C(=O)O)C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C1C(=O)O)C1CCCCC61)C1CCCCC51)C1CCC(Cl)C(C(=O)O)C41
InChIInChI=1S/C37H55ClN8O10/c38-16-10-9-15-17(18(16)33(47)48)30-44-29(15)42-27-12-6-2-1-5-11(12)25(40-27)39-26-13-7-3-4-8-14(13)28(41-26)43-31-19-20(32(45-30)46-31)22(35(51)52)24(37(55)56)23(36(53)54)21(19)34(49)50/h11-32,39-46H,1-10H2,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)
InChIKeyCEKGEEHSMGOESM-UHFFFAOYSA-N
XLogP-0.62
TPSA282.74 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.35
LogP ≤ 5-0.62
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 15-chloro-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-5,6,7,8,14-pentacarboxylic acid 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 15-chloro-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-5,6,7,8,14-pentacarboxylic acid?
The IUPAC name of 15-chloro-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-5,6,7,8,14-pentacarboxylic acid (CID 173355069) is 15-chloro-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-5,6,7,8,14-pentacarboxylic acid.
What is the SMILES notation for 15-chloro-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-5,6,7,8,14-pentacarboxylic acid?
The canonical SMILES for 15-chloro-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-5,6,7,8,14-pentacarboxylic acid is O=C(O)C1C(C(=O)O)C(C(=O)O)C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C1C(=O)O)C1CCCCC61)C1CCCCC51)C1CCC(Cl)C(C(=O)O)C41.
What is the InChIKey of 15-chloro-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-5,6,7,8,14-pentacarboxylic acid?
The InChIKey is CEKGEEHSMGOESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55ClN8O10/c38-16-10-9-15-17(18(16)33(47)48)30-44-29(15)42-27-12-6-2-1-5-11(12)25(40-27)39-26-13-7-3-4-8-14(13)28(41-26)43-31-19-20(32(45-30)46-31)22(35(51)52)24(37(55)56)23(36(53)54)21(19)34(49)50/h11-32,39-46H,1-10H2,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56).
What are the key properties of 15-chloro-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-5,6,7,8,14-pentacarboxylic acid?
15-chloro-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-5,6,7,8,14-pentacarboxylic acid has a molecular weight of 807.35 g/mol, XLogP of -0.62, 5 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chloro-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-5,6,7,8,14-pentacarboxylic acid is sourced from PubChem (CID 173355069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).