(9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-8-(4-nitrophenoxy)-2-oxo-1-oxacyclododec-9-ene-3-carboxylic acid

C47H73NO14 — CID 86604547

About (9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-8-(4-nitrophenoxy)-2-oxo-1-oxacyclododec-9-ene-3-carboxylic acid

(9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-8-(4-nitrophenoxy)-2-oxo-1-oxacyclododec-9-ene-3-carboxylic acid (PubChem CID 86604547) has the molecular formula C47H73NO14 and a molecular weight of 876.09 g/mol. Its IUPAC name is (9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-8-(4-nitrophenoxy)-2-oxo-1-oxacyclododec-9-ene-3-carboxylic acid.

Molecular Properties

• Compound Name: (9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-8-(4-nitrophenoxy)-2-oxo-1-oxacyclododec-9-ene-3-carboxylic acid
• PubChem CID: 86604547
• Molecular Formula: C47H73NO14
• Molecular Weight: 876.09 g/mol
• Exact Mass: 875.50
• IUPAC Name: (9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-8-(4-nitrophenoxy)-2-oxo-1-oxacyclododec-9-ene-3-carboxylic acid
• SMILES: CCOC(C)OC1CCC(C)(OC(C)OCC)C(Oc2ccc([N+](=O)[O-])cc2)/C=C/C(C)C(/C(C)=C/C=C/C(C)CC2OC2C(C)C(CC)OC(C)OCC)OC(=O)C1C(=O)O
• InChI: InChI=1S/C47H73NO14/c1-13-38(57-33(9)54-14-2)32(8)44-40(60-44)28-29(5)18-17-19-30(6)43-31(7)20-25-41(59-37-23-21-36(22-24-37)48(52)53)47(12,62-35(11)56-16-4)27-26-39(58-34(10)55-15-3)42(45(49)50)46(51)61-43/h17-25,29,31-35,38-44H,13-16,26-28H2,1-12H3,(H,49,50)/b18-17+,25-20+,30-19+
• InChIKey: ILKMMQSKXNXUID-PLBISDLYSA-N
• XLogP: 8.98
• TPSA: 183.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.09
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-8-(4-nitrophenoxy)-2-oxo-1-oxacyclododec-9-ene-3-carboxylic acid?

The IUPAC name of (9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-8-(4-nitrophenoxy)-2-oxo-1-oxacyclododec-9-ene-3-carboxylic acid (CID 86604547) is (9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-8-(4-nitrophenoxy)-2-oxo-1-oxacyclododec-9-ene-3-carboxylic acid.

What is the SMILES notation for (9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-8-(4-nitrophenoxy)-2-oxo-1-oxacyclododec-9-ene-3-carboxylic acid?

The canonical SMILES for (9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-8-(4-nitrophenoxy)-2-oxo-1-oxacyclododec-9-ene-3-carboxylic acid is CCOC(C)OC1CCC(C)(OC(C)OCC)C(Oc2ccc([N+](=O)[O-])cc2)/C=C/C(C)C(/C(C)=C/C=C/C(C)CC2OC2C(C)C(CC)OC(C)OCC)OC(=O)C1C(=O)O.

What is the InChIKey of (9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-8-(4-nitrophenoxy)-2-oxo-1-oxacyclododec-9-ene-3-carboxylic acid?

The InChIKey is ILKMMQSKXNXUID-PLBISDLYSA-N. The full InChI is InChI=1S/C47H73NO14/c1-13-38(57-33(9)54-14-2)32(8)44-40(60-44)28-29(5)18-17-19-30(6)43-31(7)20-25-41(59-37-23-21-36(22-24-37)48(52)53)47(12,62-35(11)56-16-4)27-26-39(58-34(10)55-15-3)42(45(49)50)46(51)61-43/h17-25,29,31-35,38-44H,13-16,26-28H2,1-12H3,(H,49,50)/b18-17+,25-20+,30-19+.

What are the key properties of (9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-8-(4-nitrophenoxy)-2-oxo-1-oxacyclododec-9-ene-3-carboxylic acid?

(9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-8-(4-nitrophenoxy)-2-oxo-1-oxacyclododec-9-ene-3-carboxylic acid has a molecular weight of 876.09 g/mol, XLogP of 8.98, 24 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-8-(4-nitrophenoxy)-2-oxo-1-oxacyclododec-9-ene-3-carboxylic acid is sourced from PubChem (CID 86604547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).