bis(2-ethylhexyl) 15,17-dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylate

C53H69NO6 — CID 53342225

IUPACbis(2-ethylhexyl) 15,17-dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylate
SMILESCCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc(C(=O)OCC(CC)CCCC)c5c(C(=O)OCC(CC)CCCC)ccc(c6ccc(c2c36)C1=O)c54
InChIInChI=1S/C53H69NO6/c1-7-13-17-19-23-37(24-20-18-14-8-2)54-50(55)42-29-25-38-40-27-31-44(52(57)59-33-35(11-5)21-15-9-3)49-45(53(58)60-34-36(12-6)22-16-10-4)32-28-41(47(40)49)39-26-30-43(51(54)56)48(42)46(38)39/h25-32,35-37H,7-24,33-34H2,1-6H3
InChIKeyRSFGDVUEMDBPMA-UHFFFAOYSA-N
MW816.14 g/mol
LogP14.39
Rot. Bonds25

About bis(2-ethylhexyl) 15,17-dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylate

bis(2-ethylhexyl) 15,17-dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylate (PubChem CID 53342225) has the molecular formula C53H69NO6 and a molecular weight of 816.14 g/mol. Its IUPAC name is bis(2-ethylhexyl) 15,17-dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylate.

Molecular Properties

Compound Namebis(2-ethylhexyl) 15,17-dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylate
PubChem CID53342225
Molecular FormulaC53H69NO6
Molecular Weight816.14 g/mol
Exact Mass815.51
IUPAC Namebis(2-ethylhexyl) 15,17-dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylate
SMILESCCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc(C(=O)OCC(CC)CCCC)c5c(C(=O)OCC(CC)CCCC)ccc(c6ccc(c2c36)C1=O)c54
InChIInChI=1S/C53H69NO6/c1-7-13-17-19-23-37(24-20-18-14-8-2)54-50(55)42-29-25-38-40-27-31-44(52(57)59-33-35(11-5)21-15-9-3)49-45(53(58)60-34-36(12-6)22-16-10-4)32-28-41(47(40)49)39-26-30-43(51(54)56)48(42)46(38)39/h25-32,35-37H,7-24,33-34H2,1-6H3
InChIKeyRSFGDVUEMDBPMA-UHFFFAOYSA-N
XLogP14.39
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.14
LogP ≤ 514.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze bis(2-ethylhexyl) 15,17-dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) 15,17-dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylate?
The IUPAC name of bis(2-ethylhexyl) 15,17-dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylate (CID 53342225) is bis(2-ethylhexyl) 15,17-dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylate.
What is the SMILES notation for bis(2-ethylhexyl) 15,17-dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylate?
The canonical SMILES for bis(2-ethylhexyl) 15,17-dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylate is CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc(C(=O)OCC(CC)CCCC)c5c(C(=O)OCC(CC)CCCC)ccc(c6ccc(c2c36)C1=O)c54.
What is the InChIKey of bis(2-ethylhexyl) 15,17-dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylate?
The InChIKey is RSFGDVUEMDBPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H69NO6/c1-7-13-17-19-23-37(24-20-18-14-8-2)54-50(55)42-29-25-38-40-27-31-44(52(57)59-33-35(11-5)21-15-9-3)49-45(53(58)60-34-36(12-6)22-16-10-4)32-28-41(47(40)49)39-26-30-43(51(54)56)48(42)46(38)39/h25-32,35-37H,7-24,33-34H2,1-6H3.
What are the key properties of bis(2-ethylhexyl) 15,17-dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylate?
bis(2-ethylhexyl) 15,17-dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylate has a molecular weight of 816.14 g/mol, XLogP of 14.39, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) 15,17-dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylate is sourced from PubChem (CID 53342225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).