2,5,12-trihydroxy-7-methoxy-4-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-6,11-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-tetracene-2-carboxamide

C36H43N3O13 — CID 170725138

About 2,5,12-trihydroxy-7-methoxy-4-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-6,11-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-tetracene-2-carboxamide

2,5,12-trihydroxy-7-methoxy-4-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-6,11-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-tetracene-2-carboxamide (PubChem CID 170725138) has the molecular formula C36H43N3O13 and a molecular weight of 725.75 g/mol. Its IUPAC name is 2,5,12-trihydroxy-7-methoxy-4-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-6,11-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 2,5,12-trihydroxy-7-methoxy-4-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-6,11-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-tetracene-2-carboxamide
• PubChem CID: 170725138
• Molecular Formula: C36H43N3O13
• Molecular Weight: 725.75 g/mol
• Exact Mass: 725.28
• IUPAC Name: 2,5,12-trihydroxy-7-methoxy-4-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-6,11-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-tetracene-2-carboxamide
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)NCC(=O)NC(C)C)CC3OC1CC2C(OC3C(OC)OCCN23)C(C)O1
• InChI: InChI=1S/C36H43N3O13/c1-15(2)38-22(40)14-37-35(45)36(46)12-18-25(31(44)27-26(29(18)42)28(41)17-7-6-8-20(47-4)24(17)30(27)43)21(13-36)51-23-11-19-32(16(3)50-23)52-33-34(48-5)49-10-9-39(19)33/h6-8,15-16,19,21,23,32-34,42,44,46H,9-14H2,1-5H3,(H,37,45)(H,38,40)
• InChIKey: XAHNVIWBTPAILI-UHFFFAOYSA-N
• XLogP: 0.79
• TPSA: 211.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.75
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5,12-trihydroxy-7-methoxy-4-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-6,11-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-tetracene-2-carboxamide?

The IUPAC name of 2,5,12-trihydroxy-7-methoxy-4-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-6,11-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-tetracene-2-carboxamide (CID 170725138) is 2,5,12-trihydroxy-7-methoxy-4-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-6,11-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-tetracene-2-carboxamide.

What is the SMILES notation for 2,5,12-trihydroxy-7-methoxy-4-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-6,11-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-tetracene-2-carboxamide?

The canonical SMILES for 2,5,12-trihydroxy-7-methoxy-4-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-6,11-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-tetracene-2-carboxamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)NCC(=O)NC(C)C)CC3OC1CC2C(OC3C(OC)OCCN23)C(C)O1.

What is the InChIKey of 2,5,12-trihydroxy-7-methoxy-4-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-6,11-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-tetracene-2-carboxamide?

The InChIKey is XAHNVIWBTPAILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O13/c1-15(2)38-22(40)14-37-35(45)36(46)12-18-25(31(44)27-26(29(18)42)28(41)17-7-6-8-20(47-4)24(17)30(27)43)21(13-36)51-23-11-19-32(16(3)50-23)52-33-34(48-5)49-10-9-39(19)33/h6-8,15-16,19,21,23,32-34,42,44,46H,9-14H2,1-5H3,(H,37,45)(H,38,40).

What are the key properties of 2,5,12-trihydroxy-7-methoxy-4-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-6,11-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-tetracene-2-carboxamide?

2,5,12-trihydroxy-7-methoxy-4-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-6,11-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-tetracene-2-carboxamide has a molecular weight of 725.75 g/mol, XLogP of 0.79, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5,12-trihydroxy-7-methoxy-4-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-6,11-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-tetracene-2-carboxamide is sourced from PubChem (CID 170725138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).