13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-12,16-dihydroxy-8-[1-(methylamino)-6-phenylhex-5-en-3-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid

C45H50N4O11S2 — CID 163166111

About 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-12,16-dihydroxy-8-[1-(methylamino)-6-phenylhex-5-en-3-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-12,16-dihydroxy-8-[1-(methylamino)-6-phenylhex-5-en-3-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid (PubChem CID 163166111) has the molecular formula C45H50N4O11S2 and a molecular weight of 887.05 g/mol. Its IUPAC name is 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-12,16-dihydroxy-8-[1-(methylamino)-6-phenylhex-5-en-3-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-12,16-dihydroxy-8-[1-(methylamino)-6-phenylhex-5-en-3-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
• PubChem CID: 163166111
• Molecular Formula: C45H50N4O11S2
• Molecular Weight: 887.05 g/mol
• Exact Mass: 886.29
• IUPAC Name: 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-12,16-dihydroxy-8-[1-(methylamino)-6-phenylhex-5-en-3-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
• SMILES: CNCCC(CC=Cc1ccccc1)C1CNCC2(O)C(Oc3ccc4c(=O)c(-c5ccc(O)cc5)c(C(N)=O)oc4c3)OC(C(=O)O)C(O)C2OCSSCC1c1cc[nH]c1
• InChI: InChI=1S/C45H50N4O11S2/c1-47-18-16-27(9-5-8-26-6-3-2-4-7-26)33-22-49-24-45(56)41(57-25-62-61-23-34(33)29-17-19-48-21-29)38(52)40(43(54)55)60-44(45)58-31-14-15-32-35(20-31)59-39(42(46)53)36(37(32)51)28-10-12-30(50)13-11-28/h2-8,10-15,17,19-21,27,33-34,38,40-41,44,47-50,52,56H,9,16,18,22-25H2,1H3,(H2,46,53)(H,54,55)
• InChIKey: STYYTWDTMRYVMH-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 238.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.05
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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-12,16-dihydroxy-8-[1-(methylamino)-6-phenylhex-5-en-3-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-12,16-dihydroxy-8-[1-(methylamino)-6-phenylhex-5-en-3-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid (CID 163166111) is 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-12,16-dihydroxy-8-[1-(methylamino)-6-phenylhex-5-en-3-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-12,16-dihydroxy-8-[1-(methylamino)-6-phenylhex-5-en-3-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-12,16-dihydroxy-8-[1-(methylamino)-6-phenylhex-5-en-3-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid is CNCCC(CC=Cc1ccccc1)C1CNCC2(O)C(Oc3ccc4c(=O)c(-c5ccc(O)cc5)c(C(N)=O)oc4c3)OC(C(=O)O)C(O)C2OCSSCC1c1cc[nH]c1.

What is the InChIKey of 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-12,16-dihydroxy-8-[1-(methylamino)-6-phenylhex-5-en-3-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid?

The InChIKey is STYYTWDTMRYVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N4O11S2/c1-47-18-16-27(9-5-8-26-6-3-2-4-7-26)33-22-49-24-45(56)41(57-25-62-61-23-34(33)29-17-19-48-21-29)38(52)40(43(54)55)60-44(45)58-31-14-15-32-35(20-31)59-39(42(46)53)36(37(32)51)28-10-12-30(50)13-11-28/h2-8,10-15,17,19-21,27,33-34,38,40-41,44,47-50,52,56H,9,16,18,22-25H2,1H3,(H2,46,53)(H,54,55).

What are the key properties of 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-12,16-dihydroxy-8-[1-(methylamino)-6-phenylhex-5-en-3-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-12,16-dihydroxy-8-[1-(methylamino)-6-phenylhex-5-en-3-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 887.05 g/mol, XLogP of 4.93, 13 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-12,16-dihydroxy-8-[1-(methylamino)-6-phenylhex-5-en-3-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 163166111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).