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

C44H50N2O11S2 — CID 163170425

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

(1S,7S,8S,11R,12S,13S,15S,16S)-8-[(E,2S)-5-(2-ethylphenyl)pent-4-en-2-yl]-11,12,16-trihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid (PubChem CID 163170425) has the molecular formula C44H50N2O11S2 and a molecular weight of 847.02 g/mol. Its IUPAC name is (1S,7S,8S,11R,12S,13S,15S,16S)-8-[(E,2S)-5-(2-ethylphenyl)pent-4-en-2-yl]-11,12,16-trihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid.

Molecular Properties

• Compound Name: (1S,7S,8S,11R,12S,13S,15S,16S)-8-[(E,2S)-5-(2-ethylphenyl)pent-4-en-2-yl]-11,12,16-trihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
• PubChem CID: 163170425
• Molecular Formula: C44H50N2O11S2
• Molecular Weight: 847.02 g/mol
• Exact Mass: 846.29
• IUPAC Name: (1S,7S,8S,11R,12S,13S,15S,16S)-8-[(E,2S)-5-(2-ethylphenyl)pent-4-en-2-yl]-11,12,16-trihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
• SMILES: CCc1ccccc1/C=C/C[C@H](C)[C@@H]1CN[C@H](O)[C@]2(O)[C@H](Oc3ccc4c(c3)OCC(c3ccc(O)cc3)=C4O)O[C@H](C(=O)O)[C@@H](O)[C@@H]2OCSSC[C@@H]1C1=CCN=C1
• InChI: InChI=1S/C44H50N2O11S2/c1-3-26-8-4-5-9-27(26)10-6-7-25(2)33-21-46-42(52)44(53)40(55-24-59-58-23-35(33)29-17-18-45-20-29)38(49)39(41(50)51)57-43(44)56-31-15-16-32-36(19-31)54-22-34(37(32)48)28-11-13-30(47)14-12-28/h4-6,8-17,19-20,25,33,35,38-40,42-43,46-49,52-53H,3,7,18,21-24H2,1-2H3,(H,50,51)/b10-6+/t25-,33-,35+,38+,39-,40-,42+,43+,44-/m0/s1
• InChIKey: YVSFNVGPMOAGPI-MQCIGUTASA-N
• XLogP: 5.68
• TPSA: 199.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	847.02
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of (1S,7S,8S,11R,12S,13S,15S,16S)-8-[(E,2S)-5-(2-ethylphenyl)pent-4-en-2-yl]-11,12,16-trihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid (CID 163170425) is (1S,7S,8S,11R,12S,13S,15S,16S)-8-[(E,2S)-5-(2-ethylphenyl)pent-4-en-2-yl]-11,12,16-trihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-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 (1S,7S,8S,11R,12S,13S,15S,16S)-8-[(E,2S)-5-(2-ethylphenyl)pent-4-en-2-yl]-11,12,16-trihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid?

The canonical SMILES for (1S,7S,8S,11R,12S,13S,15S,16S)-8-[(E,2S)-5-(2-ethylphenyl)pent-4-en-2-yl]-11,12,16-trihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid is CCc1ccccc1/C=C/C[C@H](C)[C@@H]1CN[C@H](O)[C@]2(O)[C@H](Oc3ccc4c(c3)OCC(c3ccc(O)cc3)=C4O)O[C@H](C(=O)O)[C@@H](O)[C@@H]2OCSSC[C@@H]1C1=CCN=C1.

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

The InChIKey is YVSFNVGPMOAGPI-MQCIGUTASA-N. The full InChI is InChI=1S/C44H50N2O11S2/c1-3-26-8-4-5-9-27(26)10-6-7-25(2)33-21-46-42(52)44(53)40(55-24-59-58-23-35(33)29-17-18-45-20-29)38(49)39(41(50)51)57-43(44)56-31-15-16-32-36(19-31)54-22-34(37(32)48)28-11-13-30(47)14-12-28/h4-6,8-17,19-20,25,33,35,38-40,42-43,46-49,52-53H,3,7,18,21-24H2,1-2H3,(H,50,51)/b10-6+/t25-,33-,35+,38+,39-,40-,42+,43+,44-/m0/s1.

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

(1S,7S,8S,11R,12S,13S,15S,16S)-8-[(E,2S)-5-(2-ethylphenyl)pent-4-en-2-yl]-11,12,16-trihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-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 847.02 g/mol, XLogP of 5.68, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7S,8S,11R,12S,13S,15S,16S)-8-[(E,2S)-5-(2-ethylphenyl)pent-4-en-2-yl]-11,12,16-trihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-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 163170425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).