16-nonadecan-10-yl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid

C42H49NO4 — CID 10532080

IUPAC16-nonadecan-10-yl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid
SMILESCCCCCCCCCC(CCCCCCCCC)N1C(=O)c2ccc3c4cccc5c(C(=O)O)ccc(c6ccc(c2c36)C1=O)c54
InChIInChI=1S/C42H49NO4/c1-3-5-7-9-11-13-15-18-28(19-16-14-12-10-8-6-4-2)43-40(44)35-26-23-32-29-20-17-21-30-34(42(46)47)25-22-31(37(29)30)33-24-27-36(41(43)45)39(35)38(32)33/h17,20-28H,3-16,18-19H2,1-2H3,(H,46,47)
InChIKeyXPBWEHSYVYUXBQ-UHFFFAOYSA-N
MW631.86 g/mol
LogP11.68
Rot. Bonds18

About 16-nonadecan-10-yl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid

16-nonadecan-10-yl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid (PubChem CID 10532080) has the molecular formula C42H49NO4 and a molecular weight of 631.86 g/mol. Its IUPAC name is 16-nonadecan-10-yl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid.

Molecular Properties

Compound Name16-nonadecan-10-yl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid
PubChem CID10532080
Molecular FormulaC42H49NO4
Molecular Weight631.86 g/mol
Exact Mass631.37
IUPAC Name16-nonadecan-10-yl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid
SMILESCCCCCCCCCC(CCCCCCCCC)N1C(=O)c2ccc3c4cccc5c(C(=O)O)ccc(c6ccc(c2c36)C1=O)c54
InChIInChI=1S/C42H49NO4/c1-3-5-7-9-11-13-15-18-28(19-16-14-12-10-8-6-4-2)43-40(44)35-26-23-32-29-20-17-21-30-34(42(46)47)25-22-31(37(29)30)33-24-27-36(41(43)45)39(35)38(32)33/h17,20-28H,3-16,18-19H2,1-2H3,(H,46,47)
InChIKeyXPBWEHSYVYUXBQ-UHFFFAOYSA-N
XLogP11.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.86
LogP ≤ 511.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 16-nonadecan-10-yl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic 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 16-nonadecan-10-yl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid?
The IUPAC name of 16-nonadecan-10-yl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid (CID 10532080) is 16-nonadecan-10-yl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid.
What is the SMILES notation for 16-nonadecan-10-yl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid?
The canonical SMILES for 16-nonadecan-10-yl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid is CCCCCCCCCC(CCCCCCCCC)N1C(=O)c2ccc3c4cccc5c(C(=O)O)ccc(c6ccc(c2c36)C1=O)c54.
What is the InChIKey of 16-nonadecan-10-yl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid?
The InChIKey is XPBWEHSYVYUXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49NO4/c1-3-5-7-9-11-13-15-18-28(19-16-14-12-10-8-6-4-2)43-40(44)35-26-23-32-29-20-17-21-30-34(42(46)47)25-22-31(37(29)30)33-24-27-36(41(43)45)39(35)38(32)33/h17,20-28H,3-16,18-19H2,1-2H3,(H,46,47).
What are the key properties of 16-nonadecan-10-yl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid?
16-nonadecan-10-yl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid has a molecular weight of 631.86 g/mol, XLogP of 11.68, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-nonadecan-10-yl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid is sourced from PubChem (CID 10532080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).