(9Z,12Z,27Z,30Z)-20-[3-(diethylamino)propanoyloxymethyl]nonatriaconta-9,12,27,30-tetraenedioic acid

C47H83NO6 — CID 157385152

About (9Z,12Z,27Z,30Z)-20-[3-(diethylamino)propanoyloxymethyl]nonatriaconta-9,12,27,30-tetraenedioic acid

(9Z,12Z,27Z,30Z)-20-[3-(diethylamino)propanoyloxymethyl]nonatriaconta-9,12,27,30-tetraenedioic acid (PubChem CID 157385152) has the molecular formula C47H83NO6 and a molecular weight of 758.18 g/mol. Its IUPAC name is (9Z,12Z,27Z,30Z)-20-[3-(diethylamino)propanoyloxymethyl]nonatriaconta-9,12,27,30-tetraenedioic acid.

Molecular Properties

• Compound Name: (9Z,12Z,27Z,30Z)-20-[3-(diethylamino)propanoyloxymethyl]nonatriaconta-9,12,27,30-tetraenedioic acid
• PubChem CID: 157385152
• Molecular Formula: C47H83NO6
• Molecular Weight: 758.18 g/mol
• Exact Mass: 757.62
• IUPAC Name: (9Z,12Z,27Z,30Z)-20-[3-(diethylamino)propanoyloxymethyl]nonatriaconta-9,12,27,30-tetraenedioic acid
• SMILES: CCN(CC)CCC(=O)OCC(CCCCCC/C=C\C/C=C\CCCCCCCC(=O)O)CCCCCC/C=C\C/C=C\CCCCCCCC(=O)O
• InChI: InChI=1S/C47H83NO6/c1-3-48(4-2)42-41-47(53)54-43-44(37-33-29-25-21-17-13-9-5-7-11-15-19-23-27-31-35-39-45(49)50)38-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36-40-46(51)52/h7-14,44H,3-6,15-43H2,1-2H3,(H,49,50)(H,51,52)/b11-7-,12-8-,13-9-,14-10-
• InChIKey: BLIPNMXZHIPUOI-OIRSPXBMSA-N
• XLogP: 13.19
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 41
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.18
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z,27Z,30Z)-20-[3-(diethylamino)propanoyloxymethyl]nonatriaconta-9,12,27,30-tetraenedioic acid?

The IUPAC name of (9Z,12Z,27Z,30Z)-20-[3-(diethylamino)propanoyloxymethyl]nonatriaconta-9,12,27,30-tetraenedioic acid (CID 157385152) is (9Z,12Z,27Z,30Z)-20-[3-(diethylamino)propanoyloxymethyl]nonatriaconta-9,12,27,30-tetraenedioic acid.

What is the SMILES notation for (9Z,12Z,27Z,30Z)-20-[3-(diethylamino)propanoyloxymethyl]nonatriaconta-9,12,27,30-tetraenedioic acid?

The canonical SMILES for (9Z,12Z,27Z,30Z)-20-[3-(diethylamino)propanoyloxymethyl]nonatriaconta-9,12,27,30-tetraenedioic acid is CCN(CC)CCC(=O)OCC(CCCCCC/C=C\C/C=C\CCCCCCCC(=O)O)CCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.

What is the InChIKey of (9Z,12Z,27Z,30Z)-20-[3-(diethylamino)propanoyloxymethyl]nonatriaconta-9,12,27,30-tetraenedioic acid?

The InChIKey is BLIPNMXZHIPUOI-OIRSPXBMSA-N. The full InChI is InChI=1S/C47H83NO6/c1-3-48(4-2)42-41-47(53)54-43-44(37-33-29-25-21-17-13-9-5-7-11-15-19-23-27-31-35-39-45(49)50)38-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36-40-46(51)52/h7-14,44H,3-6,15-43H2,1-2H3,(H,49,50)(H,51,52)/b11-7-,12-8-,13-9-,14-10-.

What are the key properties of (9Z,12Z,27Z,30Z)-20-[3-(diethylamino)propanoyloxymethyl]nonatriaconta-9,12,27,30-tetraenedioic acid?

(9Z,12Z,27Z,30Z)-20-[3-(diethylamino)propanoyloxymethyl]nonatriaconta-9,12,27,30-tetraenedioic acid has a molecular weight of 758.18 g/mol, XLogP of 13.19, 41 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9Z,12Z,27Z,30Z)-20-[3-(diethylamino)propanoyloxymethyl]nonatriaconta-9,12,27,30-tetraenedioic acid is sourced from PubChem (CID 157385152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).