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

C45H48N2O12S2 — CID 163166995

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

8-[5-(2-ethylphenyl)pent-4-en-2-yl]-1-formyl-11,12,16-trihydroxy-13-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid (PubChem CID 163166995) has the molecular formula C45H48N2O12S2 and a molecular weight of 873.01 g/mol. Its IUPAC name is 8-[5-(2-ethylphenyl)pent-4-en-2-yl]-1-formyl-11,12,16-trihydroxy-13-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid.

Molecular Properties

• Compound Name: 8-[5-(2-ethylphenyl)pent-4-en-2-yl]-1-formyl-11,12,16-trihydroxy-13-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
• PubChem CID: 163166995
• Molecular Formula: C45H48N2O12S2
• Molecular Weight: 873.01 g/mol
• Exact Mass: 872.26
• IUPAC Name: 8-[5-(2-ethylphenyl)pent-4-en-2-yl]-1-formyl-11,12,16-trihydroxy-13-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-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)coc4c3)OC(C(=O)O)C(O)C2(C=O)OCSSCC1c1cc[nH]c1
• InChI: InChI=1S/C45H48N2O12S2/c1-3-27-8-4-5-9-28(27)10-6-7-26(2)34-21-47-42(54)45(55)43(58-32-15-16-33-37(19-32)56-22-35(38(33)50)29-11-13-31(49)14-12-29)59-39(41(52)53)40(51)44(45,24-48)57-25-61-60-23-36(34)30-17-18-46-20-30/h4-6,8-20,22,24,26,34,36,39-40,42-43,46-47,49,51,54-55H,3,7,21,23,25H2,1-2H3,(H,52,53)
• InChIKey: TWNKIRNMDNJXKN-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 221.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	873.01
LogP ≤ 5	5.69
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 8-[5-(2-ethylphenyl)pent-4-en-2-yl]-1-formyl-11,12,16-trihydroxy-13-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid?

The IUPAC name of 8-[5-(2-ethylphenyl)pent-4-en-2-yl]-1-formyl-11,12,16-trihydroxy-13-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid (CID 163166995) is 8-[5-(2-ethylphenyl)pent-4-en-2-yl]-1-formyl-11,12,16-trihydroxy-13-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-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 8-[5-(2-ethylphenyl)pent-4-en-2-yl]-1-formyl-11,12,16-trihydroxy-13-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid?

The canonical SMILES for 8-[5-(2-ethylphenyl)pent-4-en-2-yl]-1-formyl-11,12,16-trihydroxy-13-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-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)coc4c3)OC(C(=O)O)C(O)C2(C=O)OCSSCC1c1cc[nH]c1.

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

The InChIKey is TWNKIRNMDNJXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N2O12S2/c1-3-27-8-4-5-9-28(27)10-6-7-26(2)34-21-47-42(54)45(55)43(58-32-15-16-33-37(19-32)56-22-35(38(33)50)29-11-13-31(49)14-12-29)59-39(41(52)53)40(51)44(45,24-48)57-25-61-60-23-36(34)30-17-18-46-20-30/h4-6,8-20,22,24,26,34,36,39-40,42-43,46-47,49,51,54-55H,3,7,21,23,25H2,1-2H3,(H,52,53).

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

8-[5-(2-ethylphenyl)pent-4-en-2-yl]-1-formyl-11,12,16-trihydroxy-13-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-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 873.01 g/mol, XLogP of 5.69, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-(2-ethylphenyl)pent-4-en-2-yl]-1-formyl-11,12,16-trihydroxy-13-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-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 163166995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).