(9R)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane;N-pyrrolidin-3-ylformamide;6,8,10,11-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione

C35H45N3O12 — CID 171538614

About (9R)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane;N-pyrrolidin-3-ylformamide;6,8,10,11-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione

(9R)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane;N-pyrrolidin-3-ylformamide;6,8,10,11-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione (PubChem CID 171538614) has the molecular formula C35H45N3O12 and a molecular weight of 699.75 g/mol. Its IUPAC name is (9R)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane;N-pyrrolidin-3-ylformamide;6,8,10,11-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione.

Molecular Properties

• Compound Name: (9R)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane;N-pyrrolidin-3-ylformamide;6,8,10,11-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
• PubChem CID: 171538614
• Molecular Formula: C35H45N3O12
• Molecular Weight: 699.75 g/mol
• Exact Mass: 699.30
• IUPAC Name: (9R)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane;N-pyrrolidin-3-ylformamide;6,8,10,11-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
• SMILES: COC1OCCN2C3CCOC(C)C3O[C@H]12.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)CC3O.O=CNC1CCNC1
• InChI: InChI=1S/C19H16O7.C11H19NO4.C5H10N2O/c1-26-11-4-2-3-8-13(11)19(25)15-14(16(8)22)17(23)9-5-7(20)6-10(21)12(9)18(15)24;1-7-9-8(3-5-14-7)12-4-6-15-11(13-2)10(12)16-9;8-4-7-5-1-2-6-3-5/h2-4,7,10,20-21,23-24H,5-6H2,1H3;7-11H,3-6H2,1-2H3;4-6H,1-3H2,(H,7,8)/t;7?,8?,9?,10-,11?;/m.1./s1
• InChIKey: ICUGVJHUIIIHMB-LXXYIHBMSA-N
• XLogP: 0.51
• TPSA: 205.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.75
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9R)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane;N-pyrrolidin-3-ylformamide;6,8,10,11-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione?

The IUPAC name of (9R)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane;N-pyrrolidin-3-ylformamide;6,8,10,11-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione (CID 171538614) is (9R)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane;N-pyrrolidin-3-ylformamide;6,8,10,11-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione.

What is the SMILES notation for (9R)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane;N-pyrrolidin-3-ylformamide;6,8,10,11-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione?

The canonical SMILES for (9R)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane;N-pyrrolidin-3-ylformamide;6,8,10,11-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione is COC1OCCN2C3CCOC(C)C3O[C@H]12.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)CC3O.O=CNC1CCNC1.

What is the InChIKey of (9R)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane;N-pyrrolidin-3-ylformamide;6,8,10,11-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione?

The InChIKey is ICUGVJHUIIIHMB-LXXYIHBMSA-N. The full InChI is InChI=1S/C19H16O7.C11H19NO4.C5H10N2O/c1-26-11-4-2-3-8-13(11)19(25)15-14(16(8)22)17(23)9-5-7(20)6-10(21)12(9)18(15)24;1-7-9-8(3-5-14-7)12-4-6-15-11(13-2)10(12)16-9;8-4-7-5-1-2-6-3-5/h2-4,7,10,20-21,23-24H,5-6H2,1H3;7-11H,3-6H2,1-2H3;4-6H,1-3H2,(H,7,8)/t;7?,8?,9?,10-,11?;/m.1./s1.

What are the key properties of (9R)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane;N-pyrrolidin-3-ylformamide;6,8,10,11-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione?

(9R)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane;N-pyrrolidin-3-ylformamide;6,8,10,11-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione has a molecular weight of 699.75 g/mol, XLogP of 0.51, 4 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane;N-pyrrolidin-3-ylformamide;6,8,10,11-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione is sourced from PubChem (CID 171538614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).