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

C46H49N3O12S2 — CID 163134522

About 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[5-(2-ethylphenyl)pent-4-en-2-yl]-1-formyl-12,16-dihydroxy-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]-1-formyl-12,16-dihydroxy-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid (PubChem CID 163134522) has the molecular formula C46H49N3O12S2 and a molecular weight of 900.04 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]-1-formyl-12,16-dihydroxy-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]-1-formyl-12,16-dihydroxy-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
• PubChem CID: 163134522
• Molecular Formula: C46H49N3O12S2
• Molecular Weight: 900.04 g/mol
• Exact Mass: 899.28
• IUPAC Name: 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[5-(2-ethylphenyl)pent-4-en-2-yl]-1-formyl-12,16-dihydroxy-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
• SMILES: CCc1ccccc1C=CCC(C)C1CNCC2(O)C(Oc3ccc4c(=O)c(-c5ccc(O)cc5)c(C(N)=O)oc4c3)OC(C(=O)O)C(O)C2(C=O)OCSSCC1c1cc[nH]c1
• InChI: InChI=1S/C46H49N3O12S2/c1-3-27-8-4-5-9-28(27)10-6-7-26(2)34-21-49-23-45(57)44(61-40(43(55)56)41(53)46(45,24-50)58-25-63-62-22-35(34)30-17-18-48-20-30)59-32-15-16-33-36(19-32)60-39(42(47)54)37(38(33)52)29-11-13-31(51)14-12-29/h4-6,8-20,24,26,34-35,40-41,44,48-49,51,53,57H,3,7,21-23,25H2,1-2H3,(H2,47,54)(H,55,56)
• InChIKey: HKUMPBZKBNEBMN-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 243.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	900.04
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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]-1-formyl-12,16-dihydroxy-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]-1-formyl-12,16-dihydroxy-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid (CID 163134522) is 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[5-(2-ethylphenyl)pent-4-en-2-yl]-1-formyl-12,16-dihydroxy-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]-1-formyl-12,16-dihydroxy-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]-1-formyl-12,16-dihydroxy-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid is CCc1ccccc1C=CCC(C)C1CNCC2(O)C(Oc3ccc4c(=O)c(-c5ccc(O)cc5)c(C(N)=O)oc4c3)OC(C(=O)O)C(O)C2(C=O)OCSSCC1c1cc[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]-1-formyl-12,16-dihydroxy-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid?

The InChIKey is HKUMPBZKBNEBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49N3O12S2/c1-3-27-8-4-5-9-28(27)10-6-7-26(2)34-21-49-23-45(57)44(61-40(43(55)56)41(53)46(45,24-50)58-25-63-62-22-35(34)30-17-18-48-20-30)59-32-15-16-33-36(19-32)60-39(42(47)54)37(38(33)52)29-11-13-31(51)14-12-29/h4-6,8-20,24,26,34-35,40-41,44,48-49,51,53,57H,3,7,21-23,25H2,1-2H3,(H2,47,54)(H,55,56).

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]-1-formyl-12,16-dihydroxy-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]-1-formyl-12,16-dihydroxy-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 900.04 g/mol, XLogP of 5.47, 12 rotatable bonds, 7 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]-1-formyl-12,16-dihydroxy-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 163134522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).