3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methylspiro[3,4-dihydropyrano[3,2-g]chromene-2,8'-3-azatetracyclo[12.4.0.01,5.06,11]octadec-10-ene]-2',6-dione

C54H61N3O13 — CID 163118873

About 3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methylspiro[3,4-dihydropyrano[3,2-g]chromene-2,8'-3-azatetracyclo[12.4.0.01,5.06,11]octadec-10-ene]-2',6-dione

3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methylspiro[3,4-dihydropyrano[3,2-g]chromene-2,8'-3-azatetracyclo[12.4.0.01,5.06,11]octadec-10-ene]-2',6-dione (PubChem CID 163118873) has the molecular formula C54H61N3O13 and a molecular weight of 960.09 g/mol. Its IUPAC name is 3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methylspiro[3,4-dihydropyrano[3,2-g]chromene-2,8'-3-azatetracyclo[12.4.0.01,5.06,11]octadec-10-ene]-2',6-dione.

Molecular Properties

• Compound Name: 3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methylspiro[3,4-dihydropyrano[3,2-g]chromene-2,8'-3-azatetracyclo[12.4.0.01,5.06,11]octadec-10-ene]-2',6-dione
• PubChem CID: 163118873
• Molecular Formula: C54H61N3O13
• Molecular Weight: 960.09 g/mol
• Exact Mass: 959.42
• IUPAC Name: 3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methylspiro[3,4-dihydropyrano[3,2-g]chromene-2,8'-3-azatetracyclo[12.4.0.01,5.06,11]octadec-10-ene]-2',6-dione
• SMILES: CCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)CC(OOCC(O)(Cc1ccc(O)c3ccc(O)cc13)C(O)C(O)C(O)CO)C1(CC=C3CCC4CCCCC45C(=O)NCC5C3C1)O2
• InChI: InChI=1S/C54H61N3O13/c1-3-41-35-14-17-55-40(35)25-57(41)46-48-31(19-37-43(61)18-28(2)68-49(37)46)20-45(53(69-48)16-13-29-7-9-32-6-4-5-15-54(32)39(38(29)23-53)24-56-51(54)65)70-67-27-52(66,50(64)47(63)44(62)26-58)22-30-8-12-42(60)34-11-10-33(59)21-36(30)34/h8,10-14,17-19,21,25,32,38-39,44-45,47,50,55,58-60,62-64,66H,3-7,9,15-16,20,22-24,26-27H2,1-2H3,(H,56,65)
• InChIKey: AUCHMNYEACTCCV-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 249.33 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	960.09
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methylspiro[3,4-dihydropyrano[3,2-g]chromene-2,8'-3-azatetracyclo[12.4.0.01,5.06,11]octadec-10-ene]-2',6-dione?

The IUPAC name of 3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methylspiro[3,4-dihydropyrano[3,2-g]chromene-2,8'-3-azatetracyclo[12.4.0.01,5.06,11]octadec-10-ene]-2',6-dione (CID 163118873) is 3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methylspiro[3,4-dihydropyrano[3,2-g]chromene-2,8'-3-azatetracyclo[12.4.0.01,5.06,11]octadec-10-ene]-2',6-dione.

What is the SMILES notation for 3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methylspiro[3,4-dihydropyrano[3,2-g]chromene-2,8'-3-azatetracyclo[12.4.0.01,5.06,11]octadec-10-ene]-2',6-dione?

The canonical SMILES for 3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methylspiro[3,4-dihydropyrano[3,2-g]chromene-2,8'-3-azatetracyclo[12.4.0.01,5.06,11]octadec-10-ene]-2',6-dione is CCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)CC(OOCC(O)(Cc1ccc(O)c3ccc(O)cc13)C(O)C(O)C(O)CO)C1(CC=C3CCC4CCCCC45C(=O)NCC5C3C1)O2.

What is the InChIKey of 3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methylspiro[3,4-dihydropyrano[3,2-g]chromene-2,8'-3-azatetracyclo[12.4.0.01,5.06,11]octadec-10-ene]-2',6-dione?

The InChIKey is AUCHMNYEACTCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61N3O13/c1-3-41-35-14-17-55-40(35)25-57(41)46-48-31(19-37-43(61)18-28(2)68-49(37)46)20-45(53(69-48)16-13-29-7-9-32-6-4-5-15-54(32)39(38(29)23-53)24-56-51(54)65)70-67-27-52(66,50(64)47(63)44(62)26-58)22-30-8-12-42(60)34-11-10-33(59)21-36(30)34/h8,10-14,17-19,21,25,32,38-39,44-45,47,50,55,58-60,62-64,66H,3-7,9,15-16,20,22-24,26-27H2,1-2H3,(H,56,65).

What are the key properties of 3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methylspiro[3,4-dihydropyrano[3,2-g]chromene-2,8'-3-azatetracyclo[12.4.0.01,5.06,11]octadec-10-ene]-2',6-dione?

3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methylspiro[3,4-dihydropyrano[3,2-g]chromene-2,8'-3-azatetracyclo[12.4.0.01,5.06,11]octadec-10-ene]-2',6-dione has a molecular weight of 960.09 g/mol, XLogP of 5.59, 12 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methylspiro[3,4-dihydropyrano[3,2-g]chromene-2,8'-3-azatetracyclo[12.4.0.01,5.06,11]octadec-10-ene]-2',6-dione is sourced from PubChem (CID 163118873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).