15,17-dioxo-16-tridecan-7-yl-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

C36H37NO4 — CID 10166030

IUPAC15,17-dioxo-16-tridecan-7-yl-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
SMILESCCCCCCC(CCCCCC)N1C(=O)c2ccc3c4cccc5c(C(=O)O)ccc(c6ccc(c2c36)C1=O)c54
InChIInChI=1S/C36H37NO4/c1-3-5-7-9-12-22(13-10-8-6-4-2)37-34(38)29-20-17-26-23-14-11-15-24-28(36(40)41)19-16-25(31(23)24)27-18-21-30(35(37)39)33(29)32(26)27/h11,14-22H,3-10,12-13H2,1-2H3,(H,40,41)
InChIKeyPSAWMDGNDYENPM-UHFFFAOYSA-N
MW547.70 g/mol
LogP9.34
Rot. Bonds12

About 15,17-dioxo-16-tridecan-7-yl-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

15,17-dioxo-16-tridecan-7-yl-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 10166030) has the molecular formula C36H37NO4 and a molecular weight of 547.70 g/mol. Its IUPAC name is 15,17-dioxo-16-tridecan-7-yl-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 Name15,17-dioxo-16-tridecan-7-yl-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 CID10166030
Molecular FormulaC36H37NO4
Molecular Weight547.70 g/mol
Exact Mass547.27
IUPAC Name15,17-dioxo-16-tridecan-7-yl-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
SMILESCCCCCCC(CCCCCC)N1C(=O)c2ccc3c4cccc5c(C(=O)O)ccc(c6ccc(c2c36)C1=O)c54
InChIInChI=1S/C36H37NO4/c1-3-5-7-9-12-22(13-10-8-6-4-2)37-34(38)29-20-17-26-23-14-11-15-24-28(36(40)41)19-16-25(31(23)24)27-18-21-30(35(37)39)33(29)32(26)27/h11,14-22H,3-10,12-13H2,1-2H3,(H,40,41)
InChIKeyPSAWMDGNDYENPM-UHFFFAOYSA-N
XLogP9.34
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 59.34
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'}

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Frequently Asked Questions

What is the IUPAC name of 15,17-dioxo-16-tridecan-7-yl-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 15,17-dioxo-16-tridecan-7-yl-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 10166030) is 15,17-dioxo-16-tridecan-7-yl-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 15,17-dioxo-16-tridecan-7-yl-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 15,17-dioxo-16-tridecan-7-yl-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 CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4cccc5c(C(=O)O)ccc(c6ccc(c2c36)C1=O)c54.
What is the InChIKey of 15,17-dioxo-16-tridecan-7-yl-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 PSAWMDGNDYENPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37NO4/c1-3-5-7-9-12-22(13-10-8-6-4-2)37-34(38)29-20-17-26-23-14-11-15-24-28(36(40)41)19-16-25(31(23)24)27-18-21-30(35(37)39)33(29)32(26)27/h11,14-22H,3-10,12-13H2,1-2H3,(H,40,41).
What are the key properties of 15,17-dioxo-16-tridecan-7-yl-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?
15,17-dioxo-16-tridecan-7-yl-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 547.70 g/mol, XLogP of 9.34, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15,17-dioxo-16-tridecan-7-yl-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 10166030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).