acetic acid;14-methyl-16-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-16-yl)amino]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione

C40H33N3O10 — CID 44656786

About acetic acid;14-methyl-16-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-16-yl)amino]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione

acetic acid;14-methyl-16-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-16-yl)amino]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione (PubChem CID 44656786) has the molecular formula C40H33N3O10 and a molecular weight of 715.72 g/mol. Its IUPAC name is acetic acid;14-methyl-16-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-16-yl)amino]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione.

Molecular Properties

• Compound Name: acetic acid;14-methyl-16-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-16-yl)amino]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
• PubChem CID: 44656786
• Molecular Formula: C40H33N3O10
• Molecular Weight: 715.72 g/mol
• Exact Mass: 715.22
• IUPAC Name: acetic acid;14-methyl-16-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-16-yl)amino]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
• SMILES: CC(=O)O.CC(=O)O.CC(=O)O.Cn1c(=O)c(Nc2c3c4c(cccc4n(C)c2=O)C(=O)c2ccccc2-3)c2c3c(cccc31)C(=O)c1ccccc1-2
• InChI: InChI=1S/C34H21N3O4.3C2H4O2/c1-36-23-15-7-13-21-25(23)27(17-9-3-5-11-19(17)31(21)38)29(33(36)40)35-30-28-18-10-4-6-12-20(18)32(39)22-14-8-16-24(26(22)28)37(2)34(30)41;3*1-2(3)4/h3-16,35H,1-2H3;3*1H3,(H,3,4)
• InChIKey: VWAIGFCJFBXWBL-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 202.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.72
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of acetic acid;14-methyl-16-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-16-yl)amino]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione?

The IUPAC name of acetic acid;14-methyl-16-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-16-yl)amino]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione (CID 44656786) is acetic acid;14-methyl-16-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-16-yl)amino]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione.

What is the SMILES notation for acetic acid;14-methyl-16-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-16-yl)amino]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione?

The canonical SMILES for acetic acid;14-methyl-16-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-16-yl)amino]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione is CC(=O)O.CC(=O)O.CC(=O)O.Cn1c(=O)c(Nc2c3c4c(cccc4n(C)c2=O)C(=O)c2ccccc2-3)c2c3c(cccc31)C(=O)c1ccccc1-2.

What is the InChIKey of acetic acid;14-methyl-16-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-16-yl)amino]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione?

The InChIKey is VWAIGFCJFBXWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21N3O4.3C2H4O2/c1-36-23-15-7-13-21-25(23)27(17-9-3-5-11-19(17)31(21)38)29(33(36)40)35-30-28-18-10-4-6-12-20(18)32(39)22-14-8-16-24(26(22)28)37(2)34(30)41;3*1-2(3)4/h3-16,35H,1-2H3;3*1H3,(H,3,4).

What are the key properties of acetic acid;14-methyl-16-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-16-yl)amino]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione?

acetic acid;14-methyl-16-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-16-yl)amino]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione has a molecular weight of 715.72 g/mol, XLogP of 5.83, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;14-methyl-16-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-16-yl)amino]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione is sourced from PubChem (CID 44656786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).