4-[5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid

C39H35NO8S — CID 176879463

IUPAC4-[5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid
SMILESCC(C)N1C(=O)C2C3CC(C(OC(=O)C4CC5c6ccccc6C4c4ccccc45)C31)C2C(=O)Oc1ccc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C39H35NO8S/c1-19(2)40-35-27-18-28(34(33(27)37(40)41)39(43)47-30-15-16-31(49(44,45)46)23-12-6-5-11-22(23)30)36(35)48-38(42)29-17-26-20-9-3-7-13-24(20)32(29)25-14-8-4-10-21(25)26/h3-16,19,26-29,32-36H,17-18H2,1-2H3,(H,44,45,46)
InChIKeyNXOSZODLIOFVNO-UHFFFAOYSA-N
MW677.78 g/mol
LogP5.70
Rot. Bonds6

About 4-[5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid

4-[5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid (PubChem CID 176879463) has the molecular formula C39H35NO8S and a molecular weight of 677.78 g/mol. Its IUPAC name is 4-[5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-[5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid
PubChem CID176879463
Molecular FormulaC39H35NO8S
Molecular Weight677.78 g/mol
Exact Mass677.21
IUPAC Name4-[5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid
SMILESCC(C)N1C(=O)C2C3CC(C(OC(=O)C4CC5c6ccccc6C4c4ccccc45)C31)C2C(=O)Oc1ccc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C39H35NO8S/c1-19(2)40-35-27-18-28(34(33(27)37(40)41)39(43)47-30-15-16-31(49(44,45)46)23-12-6-5-11-22(23)30)36(35)48-38(42)29-17-26-20-9-3-7-13-24(20)32(29)25-14-8-4-10-21(25)26/h3-16,19,26-29,32-36H,17-18H2,1-2H3,(H,44,45,46)
InChIKeyNXOSZODLIOFVNO-UHFFFAOYSA-N
XLogP5.70
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.78
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid?
The IUPAC name of 4-[5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid (CID 176879463) is 4-[5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid.
What is the SMILES notation for 4-[5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid?
The canonical SMILES for 4-[5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid is CC(C)N1C(=O)C2C3CC(C(OC(=O)C4CC5c6ccccc6C4c4ccccc45)C31)C2C(=O)Oc1ccc(S(=O)(=O)O)c2ccccc12.
What is the InChIKey of 4-[5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid?
The InChIKey is NXOSZODLIOFVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35NO8S/c1-19(2)40-35-27-18-28(34(33(27)37(40)41)39(43)47-30-15-16-31(49(44,45)46)23-12-6-5-11-22(23)30)36(35)48-38(42)29-17-26-20-9-3-7-13-24(20)32(29)25-14-8-4-10-21(25)26/h3-16,19,26-29,32-36H,17-18H2,1-2H3,(H,44,45,46).
What are the key properties of 4-[5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid?
4-[5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid has a molecular weight of 677.78 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 176879463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).