(1S,7R,8S,11R,12S,13S,15S,16S)-11,12,16-trihydroxy-13-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[(E,2R)-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

C42H44N2O11S2 — CID 163119894

About (1S,7R,8S,11R,12S,13S,15S,16S)-11,12,16-trihydroxy-13-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[(E,2R)-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

(1S,7R,8S,11R,12S,13S,15S,16S)-11,12,16-trihydroxy-13-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[(E,2R)-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 163119894) has the molecular formula C42H44N2O11S2 and a molecular weight of 816.95 g/mol. Its IUPAC name is (1S,7R,8S,11R,12S,13S,15S,16S)-11,12,16-trihydroxy-13-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[(E,2R)-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: (1S,7R,8S,11R,12S,13S,15S,16S)-11,12,16-trihydroxy-13-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[(E,2R)-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: 163119894
• Molecular Formula: C42H44N2O11S2
• Molecular Weight: 816.95 g/mol
• Exact Mass: 816.24
• IUPAC Name: (1S,7R,8S,11R,12S,13S,15S,16S)-11,12,16-trihydroxy-13-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[(E,2R)-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: C[C@H](C/C=C/c1ccccc1)[C@@H]1CN[C@H](O)[C@]2(O)[C@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@H](C(=O)O)[C@@H](O)[C@@H]2OCSSC[C@H]1c1cc[nH]c1
• InChI: InChI=1S/C42H44N2O11S2/c1-24(6-5-9-25-7-3-2-4-8-25)31-20-44-40(50)42(51)38(53-23-57-56-22-33(31)27-16-17-43-19-27)36(47)37(39(48)49)55-41(42)54-29-14-15-30-34(18-29)52-21-32(35(30)46)26-10-12-28(45)13-11-26/h2-5,7-19,21,24,31,33,36-38,40-41,43-45,47,50-51H,6,20,22-23H2,1H3,(H,48,49)/b9-5+/t24-,31+,33+,36-,37+,38+,40-,41-,42+/m1/s1
• InChIKey: BDJUPQCTASTLFQ-DYVCMHLJSA-N
• XLogP: 5.56
• TPSA: 203.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	816.95
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,7R,8S,11R,12S,13S,15S,16S)-11,12,16-trihydroxy-13-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[(E,2R)-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 (1S,7R,8S,11R,12S,13S,15S,16S)-11,12,16-trihydroxy-13-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[(E,2R)-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 163119894) is (1S,7R,8S,11R,12S,13S,15S,16S)-11,12,16-trihydroxy-13-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[(E,2R)-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 (1S,7R,8S,11R,12S,13S,15S,16S)-11,12,16-trihydroxy-13-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[(E,2R)-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 (1S,7R,8S,11R,12S,13S,15S,16S)-11,12,16-trihydroxy-13-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[(E,2R)-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 C[C@H](C/C=C/c1ccccc1)[C@@H]1CN[C@H](O)[C@]2(O)[C@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@H](C(=O)O)[C@@H](O)[C@@H]2OCSSC[C@H]1c1cc[nH]c1.

What is the InChIKey of (1S,7R,8S,11R,12S,13S,15S,16S)-11,12,16-trihydroxy-13-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[(E,2R)-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 BDJUPQCTASTLFQ-DYVCMHLJSA-N. The full InChI is InChI=1S/C42H44N2O11S2/c1-24(6-5-9-25-7-3-2-4-8-25)31-20-44-40(50)42(51)38(53-23-57-56-22-33(31)27-16-17-43-19-27)36(47)37(39(48)49)55-41(42)54-29-14-15-30-34(18-29)52-21-32(35(30)46)26-10-12-28(45)13-11-26/h2-5,7-19,21,24,31,33,36-38,40-41,43-45,47,50-51H,6,20,22-23H2,1H3,(H,48,49)/b9-5+/t24-,31+,33+,36-,37+,38+,40-,41-,42+/m1/s1.

What are the key properties of (1S,7R,8S,11R,12S,13S,15S,16S)-11,12,16-trihydroxy-13-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[(E,2R)-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?

(1S,7R,8S,11R,12S,13S,15S,16S)-11,12,16-trihydroxy-13-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[(E,2R)-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 816.95 g/mol, XLogP of 5.56, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7R,8S,11R,12S,13S,15S,16S)-11,12,16-trihydroxy-13-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[(E,2R)-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 163119894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).