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

C48H54N4O13S2 — CID 163153602

About 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[5-[2-[3-(methylamino)propyl]phenyl]pent-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-[2-[3-(methylamino)propyl]phenyl]pent-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 163153602) has the molecular formula C48H54N4O13S2 and a molecular weight of 959.11 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-[2-[3-(methylamino)propyl]phenyl]pent-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-[2-[3-(methylamino)propyl]phenyl]pent-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: 163153602
• Molecular Formula: C48H54N4O13S2
• Molecular Weight: 959.11 g/mol
• Exact Mass: 958.31
• IUPAC Name: 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[5-[2-[3-(methylamino)propyl]phenyl]pent-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: CNCCCc1ccccc1C=CCC(C)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/C48H54N4O13S2/c1-27(7-5-10-28-8-3-4-9-29(28)11-6-19-50-2)35-23-52-45(60)48(61)46(65-41(44(58)59)42(56)47(48,25-53)62-26-67-66-24-36(35)31-18-20-51-22-31)63-33-16-17-34-37(21-33)64-40(43(49)57)38(39(34)55)30-12-14-32(54)15-13-30/h3-5,8-10,12-18,20-22,25,27,35-36,41-42,45-46,50-52,54,56,60-61H,6-7,11,19,23-24,26H2,1-2H3,(H2,49,57)(H,58,59)
• InChIKey: OGQASOMDDCNXDS-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 276.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.11
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[2-[3-(methylamino)propyl]phenyl]pent-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-[2-[3-(methylamino)propyl]phenyl]pent-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 163153602) is 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[5-[2-[3-(methylamino)propyl]phenyl]pent-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-[2-[3-(methylamino)propyl]phenyl]pent-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-[2-[3-(methylamino)propyl]phenyl]pent-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 CNCCCc1ccccc1C=CCC(C)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-[2-[3-(methylamino)propyl]phenyl]pent-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 OGQASOMDDCNXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N4O13S2/c1-27(7-5-10-28-8-3-4-9-29(28)11-6-19-50-2)35-23-52-45(60)48(61)46(65-41(44(58)59)42(56)47(48,25-53)62-26-67-66-24-36(35)31-18-20-51-22-31)63-33-16-17-34-37(21-33)64-40(43(49)57)38(39(34)55)30-12-14-32(54)15-13-30/h3-5,8-10,12-18,20-22,25,27,35-36,41-42,45-46,50-52,54,56,60-61H,6-7,11,19,23-24,26H2,1-2H3,(H2,49,57)(H,58,59).

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-[2-[3-(methylamino)propyl]phenyl]pent-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-[2-[3-(methylamino)propyl]phenyl]pent-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 959.11 g/mol, XLogP of 4.38, 15 rotatable bonds, 9 hydrogen bond donors, and 16 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-[2-[3-(methylamino)propyl]phenyl]pent-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 163153602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).