13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-12,16-dihydroxy-7-(1H-pyrrol-3-yl)-8-(4-tricyclo[8.6.2.011,16]octadeca-1,11,13,15,17-pentaen-6-ynyl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid

C51H49N3O12S2 — CID 163154396

About 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-12,16-dihydroxy-7-(1H-pyrrol-3-yl)-8-(4-tricyclo[8.6.2.011,16]octadeca-1,11,13,15,17-pentaen-6-ynyl)-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-1-formyl-12,16-dihydroxy-7-(1H-pyrrol-3-yl)-8-(4-tricyclo[8.6.2.011,16]octadeca-1,11,13,15,17-pentaen-6-ynyl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid (PubChem CID 163154396) has the molecular formula C51H49N3O12S2 and a molecular weight of 960.10 g/mol. Its IUPAC name is 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-12,16-dihydroxy-7-(1H-pyrrol-3-yl)-8-(4-tricyclo[8.6.2.011,16]octadeca-1,11,13,15,17-pentaen-6-ynyl)-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-1-formyl-12,16-dihydroxy-7-(1H-pyrrol-3-yl)-8-(4-tricyclo[8.6.2.011,16]octadeca-1,11,13,15,17-pentaen-6-ynyl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
• PubChem CID: 163154396
• Molecular Formula: C51H49N3O12S2
• Molecular Weight: 960.10 g/mol
• Exact Mass: 959.28
• IUPAC Name: 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-12,16-dihydroxy-7-(1H-pyrrol-3-yl)-8-(4-tricyclo[8.6.2.011,16]octadeca-1,11,13,15,17-pentaen-6-ynyl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
• SMILES: NC(=O)c1oc2cc(OC3OC(C(=O)O)C(O)C4(C=O)OCSSCC(c5cc[nH]c5)C(C5CC#CCCC6C=CC(=CC5)c5ccccc56)CNCC34O)ccc2c(=O)c1-c1ccc(O)cc1
• InChI: InChI=1S/C51H49N3O12S2/c52-47(59)44-42(32-14-16-34(56)17-15-32)43(57)38-19-18-35(22-41(38)65-44)64-49-50(62)26-54-24-39(30-7-3-1-2-6-29-10-12-31(13-11-30)37-9-5-4-8-36(29)37)40(33-20-21-53-23-33)25-67-68-28-63-51(50,27-55)46(58)45(66-49)48(60)61/h4-5,8-10,12-23,27,29-30,39-40,45-46,49,53-54,56,58,62H,2,6-7,11,24-26,28H2,(H2,52,59)(H,60,61)
• InChIKey: ONSFVSQGBBHMJA-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 243.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	960.10
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-12,16-dihydroxy-7-(1H-pyrrol-3-yl)-8-(4-tricyclo[8.6.2.011,16]octadeca-1,11,13,15,17-pentaen-6-ynyl)-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-1-formyl-12,16-dihydroxy-7-(1H-pyrrol-3-yl)-8-(4-tricyclo[8.6.2.011,16]octadeca-1,11,13,15,17-pentaen-6-ynyl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid (CID 163154396) is 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-12,16-dihydroxy-7-(1H-pyrrol-3-yl)-8-(4-tricyclo[8.6.2.011,16]octadeca-1,11,13,15,17-pentaen-6-ynyl)-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-1-formyl-12,16-dihydroxy-7-(1H-pyrrol-3-yl)-8-(4-tricyclo[8.6.2.011,16]octadeca-1,11,13,15,17-pentaen-6-ynyl)-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-1-formyl-12,16-dihydroxy-7-(1H-pyrrol-3-yl)-8-(4-tricyclo[8.6.2.011,16]octadeca-1,11,13,15,17-pentaen-6-ynyl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid is NC(=O)c1oc2cc(OC3OC(C(=O)O)C(O)C4(C=O)OCSSCC(c5cc[nH]c5)C(C5CC#CCCC6C=CC(=CC5)c5ccccc56)CNCC34O)ccc2c(=O)c1-c1ccc(O)cc1.

What is the InChIKey of 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-12,16-dihydroxy-7-(1H-pyrrol-3-yl)-8-(4-tricyclo[8.6.2.011,16]octadeca-1,11,13,15,17-pentaen-6-ynyl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid?

The InChIKey is ONSFVSQGBBHMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H49N3O12S2/c52-47(59)44-42(32-14-16-34(56)17-15-32)43(57)38-19-18-35(22-41(38)65-44)64-49-50(62)26-54-24-39(30-7-3-1-2-6-29-10-12-31(13-11-30)37-9-5-4-8-36(29)37)40(33-20-21-53-23-33)25-67-68-28-63-51(50,27-55)46(58)45(66-49)48(60)61/h4-5,8-10,12-23,27,29-30,39-40,45-46,49,53-54,56,58,62H,2,6-7,11,24-26,28H2,(H2,52,59)(H,60,61).

What are the key properties of 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-12,16-dihydroxy-7-(1H-pyrrol-3-yl)-8-(4-tricyclo[8.6.2.011,16]octadeca-1,11,13,15,17-pentaen-6-ynyl)-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-1-formyl-12,16-dihydroxy-7-(1H-pyrrol-3-yl)-8-(4-tricyclo[8.6.2.011,16]octadeca-1,11,13,15,17-pentaen-6-ynyl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid has a molecular weight of 960.10 g/mol, XLogP of 6.10, 8 rotatable bonds, 7 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-1-formyl-12,16-dihydroxy-7-(1H-pyrrol-3-yl)-8-(4-tricyclo[8.6.2.011,16]octadeca-1,11,13,15,17-pentaen-6-ynyl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid is sourced from PubChem (CID 163154396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).