5,9,19-trimethyl-14,16-dioxo-15-(2-sulfooxyethyl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid

C24H33NO8S — CID 118685231

IUPAC5,9,19-trimethyl-14,16-dioxo-15-(2-sulfooxyethyl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
SMILESCC1=CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CC1C1C(=O)N(CCOS(=O)(=O)O)C(=O)C13
InChIInChI=1S/C24H33NO8S/c1-13-12-24-8-5-15-22(2,6-4-7-23(15,3)21(28)29)16(24)11-14(13)17-18(24)20(27)25(19(17)26)9-10-33-34(30,31)32/h12,14-18H,4-11H2,1-3H3,(H,28,29)(H,30,31,32)
InChIKeyCQEBTWRKCPJPHO-UHFFFAOYSA-N
MW495.59 g/mol
LogP2.68
Rot. Bonds5

About 5,9,19-trimethyl-14,16-dioxo-15-(2-sulfooxyethyl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid

5,9,19-trimethyl-14,16-dioxo-15-(2-sulfooxyethyl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid (PubChem CID 118685231) has the molecular formula C24H33NO8S and a molecular weight of 495.59 g/mol. Its IUPAC name is 5,9,19-trimethyl-14,16-dioxo-15-(2-sulfooxyethyl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid.

Molecular Properties

Compound Name5,9,19-trimethyl-14,16-dioxo-15-(2-sulfooxyethyl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
PubChem CID118685231
Molecular FormulaC24H33NO8S
Molecular Weight495.59 g/mol
Exact Mass495.19
IUPAC Name5,9,19-trimethyl-14,16-dioxo-15-(2-sulfooxyethyl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
SMILESCC1=CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CC1C1C(=O)N(CCOS(=O)(=O)O)C(=O)C13
InChIInChI=1S/C24H33NO8S/c1-13-12-24-8-5-15-22(2,6-4-7-23(15,3)21(28)29)16(24)11-14(13)17-18(24)20(27)25(19(17)26)9-10-33-34(30,31)32/h12,14-18H,4-11H2,1-3H3,(H,28,29)(H,30,31,32)
InChIKeyCQEBTWRKCPJPHO-UHFFFAOYSA-N
XLogP2.68
TPSA138.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,9,19-trimethyl-14,16-dioxo-15-(2-sulfooxyethyl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid?
The IUPAC name of 5,9,19-trimethyl-14,16-dioxo-15-(2-sulfooxyethyl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid (CID 118685231) is 5,9,19-trimethyl-14,16-dioxo-15-(2-sulfooxyethyl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid.
What is the SMILES notation for 5,9,19-trimethyl-14,16-dioxo-15-(2-sulfooxyethyl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid?
The canonical SMILES for 5,9,19-trimethyl-14,16-dioxo-15-(2-sulfooxyethyl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid is CC1=CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CC1C1C(=O)N(CCOS(=O)(=O)O)C(=O)C13.
What is the InChIKey of 5,9,19-trimethyl-14,16-dioxo-15-(2-sulfooxyethyl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid?
The InChIKey is CQEBTWRKCPJPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO8S/c1-13-12-24-8-5-15-22(2,6-4-7-23(15,3)21(28)29)16(24)11-14(13)17-18(24)20(27)25(19(17)26)9-10-33-34(30,31)32/h12,14-18H,4-11H2,1-3H3,(H,28,29)(H,30,31,32).
What are the key properties of 5,9,19-trimethyl-14,16-dioxo-15-(2-sulfooxyethyl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid?
5,9,19-trimethyl-14,16-dioxo-15-(2-sulfooxyethyl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid has a molecular weight of 495.59 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9,19-trimethyl-14,16-dioxo-15-(2-sulfooxyethyl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid is sourced from PubChem (CID 118685231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).