(9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-6-(1-ethoxyethoxy)-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

C51H81NO16 — CID 86602608

About (9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-6-(1-ethoxyethoxy)-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)-6-(1-ethoxyethoxy)-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 86602608) has the molecular formula C51H81NO16 and a molecular weight of 964.20 g/mol. Its IUPAC name is (9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-6-(1-ethoxyethoxy)-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)-6-(1-ethoxyethoxy)-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: 86602608
• Molecular Formula: C51H81NO16
• Molecular Weight: 964.20 g/mol
• Exact Mass: 963.56
• IUPAC Name: (9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-6-(1-ethoxyethoxy)-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(C)OCC)OC(=O)C1C(=O)O
• InChI: InChI=1S/C51H81NO16/c1-15-41(62-35(9)58-16-2)34(8)47-43(65-47)31-50(13,67-37(11)60-18-4)29-20-21-32(6)46-33(7)22-27-44(64-40-25-23-39(24-26-40)52(56)57)51(14,68-38(12)61-19-5)30-28-42(63-36(10)59-17-3)45(48(53)54)49(55)66-46/h20-27,29,33-38,41-47H,15-19,28,30-31H2,1-14H3,(H,53,54)/b27-22+,29-20+,32-21+
• InChIKey: HHZLVPZZURDGHK-IZUYLQTCSA-N
• XLogP: 9.50
• TPSA: 202.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.20
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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)-6-(1-ethoxyethoxy)-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)-6-(1-ethoxyethoxy)-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 86602608) is (9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-6-(1-ethoxyethoxy)-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)-6-(1-ethoxyethoxy)-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)-6-(1-ethoxyethoxy)-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(C)OCC)OC(=O)C1C(=O)O.

What is the InChIKey of (9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-6-(1-ethoxyethoxy)-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 HHZLVPZZURDGHK-IZUYLQTCSA-N. The full InChI is InChI=1S/C51H81NO16/c1-15-41(62-35(9)58-16-2)34(8)47-43(65-47)31-50(13,67-37(11)60-18-4)29-20-21-32(6)46-33(7)22-27-44(64-40-25-23-39(24-26-40)52(56)57)51(14,68-38(12)61-19-5)30-28-42(63-36(10)59-17-3)45(48(53)54)49(55)66-46/h20-27,29,33-38,41-47H,15-19,28,30-31H2,1-14H3,(H,53,54)/b27-22+,29-20+,32-21+.

What are the key properties of (9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-6-(1-ethoxyethoxy)-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)-6-(1-ethoxyethoxy)-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 964.20 g/mol, XLogP of 9.50, 28 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (9E)-4,7-bis(1-ethoxyethoxy)-12-[(2E,4E)-6-(1-ethoxyethoxy)-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 86602608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).