(9Z,12Z)-N-[1-[2-[bis[2-[[2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)octadeca-9,12-dienamide

C81H147N7O9 — CID 170099165

About (9Z,12Z)-N-[1-[2-[bis[2-[[2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)octadeca-9,12-dienamide

(9Z,12Z)-N-[1-[2-[bis[2-[[2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)octadeca-9,12-dienamide (PubChem CID 170099165) has the molecular formula C81H147N7O9 and a molecular weight of 1363.11 g/mol. Its IUPAC name is (9Z,12Z)-N-[1-[2-[bis[2-[[2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)octadeca-9,12-dienamide.

Molecular Properties

• Compound Name: (9Z,12Z)-N-[1-[2-[bis[2-[[2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)octadeca-9,12-dienamide
• PubChem CID: 170099165
• Molecular Formula: C81H147N7O9
• Molecular Weight: 1363.11 g/mol
• Exact Mass: 1362.13
• IUPAC Name: (9Z,12Z)-N-[1-[2-[bis[2-[[2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)octadeca-9,12-dienamide
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)N(CCO)C(C(=O)NCCN(CCNC(=O)C(C(C)C)N(CCO)C(=O)CCCCCCC/C=C\C/C=C\CCCCC)CCNC(=O)C(C(C)C)N(CCO)C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(C)C
• InChI: InChI=1S/C81H147N7O9/c1-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-73(92)86(64-67-89)76(70(4)5)79(95)82-58-61-85(62-59-83-80(96)77(71(6)7)87(65-68-90)74(93)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-2)63-60-84-81(97)78(72(8)9)88(66-69-91)75(94)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-3/h22-27,31-36,70-72,76-78,89-91H,10-21,28-30,37-69H2,1-9H3,(H,82,95)(H,83,96)(H,84,97)/b25-22-,26-23-,27-24-,34-31-,35-32-,36-33-
• InChIKey: LEMBXQVPDGMTTB-UKPROCMTSA-N
• XLogP: 15.61
• TPSA: 212.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 66
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1363.11
LogP ≤ 5	15.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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)-N-[1-[2-[bis[2-[[2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)octadeca-9,12-dienamide?

The IUPAC name of (9Z,12Z)-N-[1-[2-[bis[2-[[2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)octadeca-9,12-dienamide (CID 170099165) is (9Z,12Z)-N-[1-[2-[bis[2-[[2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)octadeca-9,12-dienamide.

What is the SMILES notation for (9Z,12Z)-N-[1-[2-[bis[2-[[2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)octadeca-9,12-dienamide?

The canonical SMILES for (9Z,12Z)-N-[1-[2-[bis[2-[[2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)octadeca-9,12-dienamide is CCCCC/C=C\C/C=C\CCCCCCCC(=O)N(CCO)C(C(=O)NCCN(CCNC(=O)C(C(C)C)N(CCO)C(=O)CCCCCCC/C=C\C/C=C\CCCCC)CCNC(=O)C(C(C)C)N(CCO)C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(C)C.

What is the InChIKey of (9Z,12Z)-N-[1-[2-[bis[2-[[2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)octadeca-9,12-dienamide?

The InChIKey is LEMBXQVPDGMTTB-UKPROCMTSA-N. The full InChI is InChI=1S/C81H147N7O9/c1-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-73(92)86(64-67-89)76(70(4)5)79(95)82-58-61-85(62-59-83-80(96)77(71(6)7)87(65-68-90)74(93)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-2)63-60-84-81(97)78(72(8)9)88(66-69-91)75(94)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-3/h22-27,31-36,70-72,76-78,89-91H,10-21,28-30,37-69H2,1-9H3,(H,82,95)(H,83,96)(H,84,97)/b25-22-,26-23-,27-24-,34-31-,35-32-,36-33-.

What are the key properties of (9Z,12Z)-N-[1-[2-[bis[2-[[2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)octadeca-9,12-dienamide?

(9Z,12Z)-N-[1-[2-[bis[2-[[2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)octadeca-9,12-dienamide has a molecular weight of 1363.11 g/mol, XLogP of 15.61, 66 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (9Z,12Z)-N-[1-[2-[bis[2-[[2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)octadeca-9,12-dienamide is sourced from PubChem (CID 170099165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).