6-[2-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid

C47H58N4O17 — CID 145317469

About 6-[2-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid

6-[2-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 145317469) has the molecular formula C47H58N4O17 and a molecular weight of 950.99 g/mol. Its IUPAC name is 6-[2-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 145317469
• Molecular Formula: C47H58N4O17
• Molecular Weight: 950.99 g/mol
• Exact Mass: 950.38
• IUPAC Name: 6-[2-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
• SMILES: COc1ccc2c3c(c4ccccc4cc13)C(=O)N(CCN(C)C(=O)OCc1ccc(OC3CC(O)CC(C(=O)O)O3)c(C(=O)NCCOCCOCCOCCOCCOCCON)c1)C2=O
• InChI: InChI=1S/C47H58N4O17/c1-50(12-13-51-44(54)34-8-10-37(59-2)35-26-31-5-3-4-6-33(31)42(41(34)35)45(51)55)47(58)65-29-30-7-9-38(67-40-28-32(52)27-39(68-40)46(56)57)36(25-30)43(53)49-11-14-60-15-16-61-17-18-62-19-20-63-21-22-64-23-24-66-48/h3-10,25-26,32,39-40,52H,11-24,27-29,48H2,1-2H3,(H,49,53)(H,56,57)
• InChIKey: XNXJFDCLRRAACO-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 262.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.99
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[2-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid (CID 145317469) is 6-[2-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[2-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[2-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid is COc1ccc2c3c(c4ccccc4cc13)C(=O)N(CCN(C)C(=O)OCc1ccc(OC3CC(O)CC(C(=O)O)O3)c(C(=O)NCCOCCOCCOCCOCCOCCON)c1)C2=O.

What is the InChIKey of 6-[2-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is XNXJFDCLRRAACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58N4O17/c1-50(12-13-51-44(54)34-8-10-37(59-2)35-26-31-5-3-4-6-33(31)42(41(34)35)45(51)55)47(58)65-29-30-7-9-38(67-40-28-32(52)27-39(68-40)46(56)57)36(25-30)43(53)49-11-14-60-15-16-61-17-18-62-19-20-63-21-22-64-23-24-66-48/h3-10,25-26,32,39-40,52H,11-24,27-29,48H2,1-2H3,(H,49,53)(H,56,57).

What are the key properties of 6-[2-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

6-[2-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 950.99 g/mol, XLogP of 2.90, 28 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 145317469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).