[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2,6-bis(methylideneamino)hexanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2,6-diaminohexanoate

C54H76N4O6 — CID 89386749

About [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2,6-bis(methylideneamino)hexanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2,6-diaminohexanoate

[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2,6-bis(methylideneamino)hexanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2,6-diaminohexanoate (PubChem CID 89386749) has the molecular formula C54H76N4O6 and a molecular weight of 877.22 g/mol. Its IUPAC name is [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2,6-bis(methylideneamino)hexanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2,6-diaminohexanoate.

Molecular Properties

• Compound Name: [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2,6-bis(methylideneamino)hexanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2,6-diaminohexanoate
• PubChem CID: 89386749
• Molecular Formula: C54H76N4O6
• Molecular Weight: 877.22 g/mol
• Exact Mass: 876.58
• IUPAC Name: [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2,6-bis(methylideneamino)hexanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2,6-diaminohexanoate
• SMILES: C=NCCCCC(N=C)C(=O)OC1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(OC(=O)C(N)CCCCN)CC2(C)C)=C(C)C1=O
• InChI: InChI=1S/C54H76N4O6/c1-37(23-19-25-39(3)29-31-43-41(5)49(59)47(35-53(43,7)8)63-51(61)45(56)27-15-17-33-55)21-13-14-22-38(2)24-20-26-40(4)30-32-44-42(6)50(60)48(36-54(44,9)10)64-52(62)46(58-12)28-16-18-34-57-11/h13-14,19-26,29-32,45-48H,11-12,15-18,27-28,33-36,55-56H2,1-10H3/b14-13+,23-19+,24-20+,31-29+,32-30+,37-21+,38-22+,39-25+,40-26+
• InChIKey: VTGRPYQMGPSDRG-IDNKNWSZSA-N
• XLogP: 10.40
• TPSA: 163.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.22
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2,6-bis(methylideneamino)hexanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2,6-diaminohexanoate?

The IUPAC name of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2,6-bis(methylideneamino)hexanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2,6-diaminohexanoate (CID 89386749) is [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2,6-bis(methylideneamino)hexanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2,6-diaminohexanoate.

What is the SMILES notation for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2,6-bis(methylideneamino)hexanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2,6-diaminohexanoate?

The canonical SMILES for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2,6-bis(methylideneamino)hexanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2,6-diaminohexanoate is C=NCCCCC(N=C)C(=O)OC1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(OC(=O)C(N)CCCCN)CC2(C)C)=C(C)C1=O.

What is the InChIKey of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2,6-bis(methylideneamino)hexanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2,6-diaminohexanoate?

The InChIKey is VTGRPYQMGPSDRG-IDNKNWSZSA-N. The full InChI is InChI=1S/C54H76N4O6/c1-37(23-19-25-39(3)29-31-43-41(5)49(59)47(35-53(43,7)8)63-51(61)45(56)27-15-17-33-55)21-13-14-22-38(2)24-20-26-40(4)30-32-44-42(6)50(60)48(36-54(44,9)10)64-52(62)46(58-12)28-16-18-34-57-11/h13-14,19-26,29-32,45-48H,11-12,15-18,27-28,33-36,55-56H2,1-10H3/b14-13+,23-19+,24-20+,31-29+,32-30+,37-21+,38-22+,39-25+,40-26+.

What are the key properties of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2,6-bis(methylideneamino)hexanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2,6-diaminohexanoate?

[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2,6-bis(methylideneamino)hexanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2,6-diaminohexanoate has a molecular weight of 877.22 g/mol, XLogP of 10.40, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2,6-bis(methylideneamino)hexanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2,6-diaminohexanoate is sourced from PubChem (CID 89386749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).