13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[5-(2-ethylphenyl)pent-4-en-2-yl]-11,12,16-trihydroxy-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid

C45H49N3O12S2 — CID 163147526

About 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[5-(2-ethylphenyl)pent-4-en-2-yl]-11,12,16-trihydroxy-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid

13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[5-(2-ethylphenyl)pent-4-en-2-yl]-11,12,16-trihydroxy-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid (PubChem CID 163147526) has the molecular formula C45H49N3O12S2 and a molecular weight of 888.03 g/mol. Its IUPAC name is 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[5-(2-ethylphenyl)pent-4-en-2-yl]-11,12,16-trihydroxy-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid.

Molecular Properties

• Compound Name: 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[5-(2-ethylphenyl)pent-4-en-2-yl]-11,12,16-trihydroxy-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
• PubChem CID: 163147526
• Molecular Formula: C45H49N3O12S2
• Molecular Weight: 888.03 g/mol
• Exact Mass: 887.28
• IUPAC Name: 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[5-(2-ethylphenyl)pent-4-en-2-yl]-11,12,16-trihydroxy-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
• SMILES: CCc1ccccc1C=CCC(C)C1CNC(O)C2(O)C(Oc3ccc4c(=O)c(-c5ccc(O)cc5)c(C(N)=O)oc4c3)OC(C(=O)O)C(O)C2OCSSCC1c1cc[nH]c1
• InChI: InChI=1S/C45H49N3O12S2/c1-3-25-8-4-5-9-26(25)10-6-7-24(2)32-21-48-43(55)45(56)40(57-23-62-61-22-33(32)28-17-18-47-20-28)37(51)39(42(53)54)60-44(45)58-30-15-16-31-34(19-30)59-38(41(46)52)35(36(31)50)27-11-13-29(49)14-12-27/h4-6,8-20,24,32-33,37,39-40,43-44,47-49,51,55-56H,3,7,21-23H2,1-2H3,(H2,46,52)(H,53,54)
• InChIKey: MDDVZOZWZCKGBX-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 247.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	888.03
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[5-(2-ethylphenyl)pent-4-en-2-yl]-11,12,16-trihydroxy-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid?

The IUPAC name of 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[5-(2-ethylphenyl)pent-4-en-2-yl]-11,12,16-trihydroxy-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid (CID 163147526) is 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[5-(2-ethylphenyl)pent-4-en-2-yl]-11,12,16-trihydroxy-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid.

What is the SMILES notation for 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[5-(2-ethylphenyl)pent-4-en-2-yl]-11,12,16-trihydroxy-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid?

The canonical SMILES for 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[5-(2-ethylphenyl)pent-4-en-2-yl]-11,12,16-trihydroxy-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid is CCc1ccccc1C=CCC(C)C1CNC(O)C2(O)C(Oc3ccc4c(=O)c(-c5ccc(O)cc5)c(C(N)=O)oc4c3)OC(C(=O)O)C(O)C2OCSSCC1c1cc[nH]c1.

What is the InChIKey of 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[5-(2-ethylphenyl)pent-4-en-2-yl]-11,12,16-trihydroxy-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid?

The InChIKey is MDDVZOZWZCKGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49N3O12S2/c1-3-25-8-4-5-9-26(25)10-6-7-24(2)32-21-48-43(55)45(56)40(57-23-62-61-22-33(32)28-17-18-47-20-28)37(51)39(42(53)54)60-44(45)58-30-15-16-31-34(19-30)59-38(41(46)52)35(36(31)50)27-11-13-29(49)14-12-27/h4-6,8-20,24,32-33,37,39-40,43-44,47-49,51,55-56H,3,7,21-23H2,1-2H3,(H2,46,52)(H,53,54).

What are the key properties of 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[5-(2-ethylphenyl)pent-4-en-2-yl]-11,12,16-trihydroxy-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid?

13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[5-(2-ethylphenyl)pent-4-en-2-yl]-11,12,16-trihydroxy-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid has a molecular weight of 888.03 g/mol, XLogP of 5.22, 11 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[5-(2-ethylphenyl)pent-4-en-2-yl]-11,12,16-trihydroxy-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid is sourced from PubChem (CID 163147526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).