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

C44H45N3O13S2 — CID 163177889

About 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-(5-phenylpent-4-en-2-yl)-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-1-formyl-11,12,16-trihydroxy-8-(5-phenylpent-4-en-2-yl)-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid (PubChem CID 163177889) has the molecular formula C44H45N3O13S2 and a molecular weight of 887.99 g/mol. Its IUPAC name is 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-(5-phenylpent-4-en-2-yl)-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-1-formyl-11,12,16-trihydroxy-8-(5-phenylpent-4-en-2-yl)-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
• PubChem CID: 163177889
• Molecular Formula: C44H45N3O13S2
• Molecular Weight: 887.99 g/mol
• Exact Mass: 887.24
• IUPAC Name: 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-(5-phenylpent-4-en-2-yl)-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
• SMILES: CC(CC=Cc1ccccc1)C1CNC(O)C2(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/C44H45N3O13S2/c1-24(6-5-9-25-7-3-2-4-8-25)31-20-47-41(55)44(56)42(60-37(40(53)54)38(51)43(44,22-48)57-23-62-61-21-32(31)27-16-17-46-19-27)58-29-14-15-30-33(18-29)59-36(39(45)52)34(35(30)50)26-10-12-28(49)13-11-26/h2-5,7-19,22,24,31-32,37-38,41-42,46-47,49,51,55-56H,6,20-21,23H2,1H3,(H2,45,52)(H,53,54)
• InChIKey: XZSMIEVCJIDGRI-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 264.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.99
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

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-1-formyl-11,12,16-trihydroxy-8-(5-phenylpent-4-en-2-yl)-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-1-formyl-11,12,16-trihydroxy-8-(5-phenylpent-4-en-2-yl)-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid (CID 163177889) is 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-(5-phenylpent-4-en-2-yl)-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-1-formyl-11,12,16-trihydroxy-8-(5-phenylpent-4-en-2-yl)-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-1-formyl-11,12,16-trihydroxy-8-(5-phenylpent-4-en-2-yl)-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid is CC(CC=Cc1ccccc1)C1CNC(O)C2(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-1-formyl-11,12,16-trihydroxy-8-(5-phenylpent-4-en-2-yl)-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid?

The InChIKey is XZSMIEVCJIDGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45N3O13S2/c1-24(6-5-9-25-7-3-2-4-8-25)31-20-47-41(55)44(56)42(60-37(40(53)54)38(51)43(44,22-48)57-23-62-61-21-32(31)27-16-17-46-19-27)58-29-14-15-30-33(18-29)59-36(39(45)52)34(35(30)50)26-10-12-28(49)13-11-26/h2-5,7-19,22,24,31-32,37-38,41-42,46-47,49,51,55-56H,6,20-21,23H2,1H3,(H2,45,52)(H,53,54).

What are the key properties of 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-(5-phenylpent-4-en-2-yl)-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-1-formyl-11,12,16-trihydroxy-8-(5-phenylpent-4-en-2-yl)-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 887.99 g/mol, XLogP of 4.23, 11 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-(5-phenylpent-4-en-2-yl)-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 163177889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).