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

C42H46N2O10S2 — CID 163139060

About 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

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 163139060) has the molecular formula C42H46N2O10S2 and a molecular weight of 802.97 g/mol. Its IUPAC name is 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: 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: 163139060
• Molecular Formula: C42H46N2O10S2
• Molecular Weight: 802.97 g/mol
• Exact Mass: 802.26
• IUPAC Name: 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)C2OCSSCC1C1=CCN=C1
• InChI: InChI=1S/C42H46N2O10S2/c1-25(6-5-9-26-7-3-2-4-8-26)32-20-44-23-42(50)39(52-24-56-55-22-34(32)28-16-17-43-19-28)37(47)38(40(48)49)54-41(42)53-30-14-15-31-35(18-30)51-21-33(36(31)46)27-10-12-29(45)13-11-27/h2-5,7-16,18-19,25,32,34,37-39,41,44-47,50H,6,17,20-24H2,1H3,(H,48,49)
• InChIKey: UCCHSUUIBIDIHW-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 179.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	802.97
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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 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 163139060) is 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 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 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)C2OCSSCC1C1=CCN=C1.

What is the InChIKey of 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 UCCHSUUIBIDIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N2O10S2/c1-25(6-5-9-26-7-3-2-4-8-26)32-20-44-23-42(50)39(52-24-56-55-22-34(32)28-16-17-43-19-28)37(47)38(40(48)49)54-41(42)53-30-14-15-31-35(18-30)51-21-33(36(31)46)27-10-12-29(45)13-11-27/h2-5,7-16,18-19,25,32,34,37-39,41,44-47,50H,6,17,20-24H2,1H3,(H,48,49).

What are the key properties of 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?

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 802.97 g/mol, XLogP of 5.80, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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 163139060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).