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

C43H46N2O11S2 — CID 163162467

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

1-formyl-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-8-(5-phenylpent-4-en-2-yl)-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid (PubChem CID 163162467) has the molecular formula C43H46N2O11S2 and a molecular weight of 830.98 g/mol. Its IUPAC name is 1-formyl-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-8-(5-phenylpent-4-en-2-yl)-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid.

Molecular Properties

• Compound Name: 1-formyl-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-8-(5-phenylpent-4-en-2-yl)-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
• PubChem CID: 163162467
• Molecular Formula: C43H46N2O11S2
• Molecular Weight: 830.98 g/mol
• Exact Mass: 830.25
• IUPAC Name: 1-formyl-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-8-(5-phenylpent-4-en-2-yl)-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
• SMILES: CC(CC=Cc1ccccc1)C1CNCC2(O)C(Oc3ccc4c(c3)OCC(c3ccc(O)cc3)=C4O)OC(C(=O)O)C(O)C2(C=O)OCSSCC1C1=CCN=C1
• InChI: InChI=1S/C43H46N2O11S2/c1-26(6-5-9-27-7-3-2-4-8-27)33-20-45-23-42(52)41(55-31-14-15-32-36(18-31)53-21-34(37(32)48)28-10-12-30(47)13-11-28)56-38(40(50)51)39(49)43(42,24-46)54-25-58-57-22-35(33)29-16-17-44-19-29/h2-5,7-16,18-19,24,26,33,35,38-39,41,45,47-49,52H,6,17,20-23,25H2,1H3,(H,50,51)
• InChIKey: PRZAUFBSGGGXNJ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 196.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	830.98
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-formyl-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-8-(5-phenylpent-4-en-2-yl)-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid?

The IUPAC name of 1-formyl-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-8-(5-phenylpent-4-en-2-yl)-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid (CID 163162467) is 1-formyl-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-8-(5-phenylpent-4-en-2-yl)-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid.

What is the SMILES notation for 1-formyl-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-8-(5-phenylpent-4-en-2-yl)-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid?

The canonical SMILES for 1-formyl-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-8-(5-phenylpent-4-en-2-yl)-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid is CC(CC=Cc1ccccc1)C1CNCC2(O)C(Oc3ccc4c(c3)OCC(c3ccc(O)cc3)=C4O)OC(C(=O)O)C(O)C2(C=O)OCSSCC1C1=CCN=C1.

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

The InChIKey is PRZAUFBSGGGXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N2O11S2/c1-26(6-5-9-27-7-3-2-4-8-27)33-20-45-23-42(52)41(55-31-14-15-32-36(18-31)53-21-34(37(32)48)28-10-12-30(47)13-11-28)56-38(40(50)51)39(49)43(42,24-46)54-25-58-57-22-35(33)29-16-17-44-19-29/h2-5,7-16,18-19,24,26,33,35,38-39,41,45,47-49,52H,6,17,20-23,25H2,1H3,(H,50,51).

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

1-formyl-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-8-(5-phenylpent-4-en-2-yl)-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid has a molecular weight of 830.98 g/mol, XLogP of 5.37, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-formyl-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-8-(5-phenylpent-4-en-2-yl)-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid is sourced from PubChem (CID 163162467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).