2-[[10-[8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-6-ethyl-8-hydroxydecan-3-ylidene]amino]-6-(icosa-5,8,11,14,17-pentaenoylamino)hexanoic acid

C56H90N2O6 — CID 123612277

About 2-[[10-[8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-6-ethyl-8-hydroxydecan-3-ylidene]amino]-6-(icosa-5,8,11,14,17-pentaenoylamino)hexanoic acid

2-[[10-[8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-6-ethyl-8-hydroxydecan-3-ylidene]amino]-6-(icosa-5,8,11,14,17-pentaenoylamino)hexanoic acid (PubChem CID 123612277) has the molecular formula C56H90N2O6 and a molecular weight of 887.34 g/mol. Its IUPAC name is 2-[[10-[8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-6-ethyl-8-hydroxydecan-3-ylidene]amino]-6-(icosa-5,8,11,14,17-pentaenoylamino)hexanoic acid.

Molecular Properties

• Compound Name: 2-[[10-[8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-6-ethyl-8-hydroxydecan-3-ylidene]amino]-6-(icosa-5,8,11,14,17-pentaenoylamino)hexanoic acid
• PubChem CID: 123612277
• Molecular Formula: C56H90N2O6
• Molecular Weight: 887.34 g/mol
• Exact Mass: 886.68
• IUPAC Name: 2-[[10-[8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-6-ethyl-8-hydroxydecan-3-ylidene]amino]-6-(icosa-5,8,11,14,17-pentaenoylamino)hexanoic acid
• SMILES: CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCCCC(/N=C(\CC)CCC(CC)CC(O)CCC1C(C)C=CC2=CC(C)CC(OC(=O)C(C)(C)CC)C21)C(=O)O
• InChI: InChI=1S/C56H90N2O6/c1-9-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-52(60)57-39-30-29-31-50(54(61)62)58-47(11-3)36-34-45(10-2)42-48(59)37-38-49-44(6)33-35-46-40-43(5)41-51(53(46)49)64-55(63)56(7,8)12-4/h13-14,16-17,19-20,22-23,25-26,33,35,40,43-45,48-51,53,59H,9-12,15,18,21,24,27-32,34,36-39,41-42H2,1-8H3,(H,57,60)(H,61,62)/b14-13?,17-16?,20-19?,23-22?,26-25?,58-47+
• InChIKey: DTDMMAWBVBHARH-XWZORJBVSA-N
• XLogP: 13.59
• TPSA: 125.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 33
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.34
LogP ≤ 5	13.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[10-[8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-6-ethyl-8-hydroxydecan-3-ylidene]amino]-6-(icosa-5,8,11,14,17-pentaenoylamino)hexanoic acid?

The IUPAC name of 2-[[10-[8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-6-ethyl-8-hydroxydecan-3-ylidene]amino]-6-(icosa-5,8,11,14,17-pentaenoylamino)hexanoic acid (CID 123612277) is 2-[[10-[8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-6-ethyl-8-hydroxydecan-3-ylidene]amino]-6-(icosa-5,8,11,14,17-pentaenoylamino)hexanoic acid.

What is the SMILES notation for 2-[[10-[8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-6-ethyl-8-hydroxydecan-3-ylidene]amino]-6-(icosa-5,8,11,14,17-pentaenoylamino)hexanoic acid?

The canonical SMILES for 2-[[10-[8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-6-ethyl-8-hydroxydecan-3-ylidene]amino]-6-(icosa-5,8,11,14,17-pentaenoylamino)hexanoic acid is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCCCC(/N=C(\CC)CCC(CC)CC(O)CCC1C(C)C=CC2=CC(C)CC(OC(=O)C(C)(C)CC)C21)C(=O)O.

What is the InChIKey of 2-[[10-[8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-6-ethyl-8-hydroxydecan-3-ylidene]amino]-6-(icosa-5,8,11,14,17-pentaenoylamino)hexanoic acid?

The InChIKey is DTDMMAWBVBHARH-XWZORJBVSA-N. The full InChI is InChI=1S/C56H90N2O6/c1-9-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-52(60)57-39-30-29-31-50(54(61)62)58-47(11-3)36-34-45(10-2)42-48(59)37-38-49-44(6)33-35-46-40-43(5)41-51(53(46)49)64-55(63)56(7,8)12-4/h13-14,16-17,19-20,22-23,25-26,33,35,40,43-45,48-51,53,59H,9-12,15,18,21,24,27-32,34,36-39,41-42H2,1-8H3,(H,57,60)(H,61,62)/b14-13?,17-16?,20-19?,23-22?,26-25?,58-47+.

What are the key properties of 2-[[10-[8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-6-ethyl-8-hydroxydecan-3-ylidene]amino]-6-(icosa-5,8,11,14,17-pentaenoylamino)hexanoic acid?

2-[[10-[8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-6-ethyl-8-hydroxydecan-3-ylidene]amino]-6-(icosa-5,8,11,14,17-pentaenoylamino)hexanoic acid has a molecular weight of 887.34 g/mol, XLogP of 13.59, 33 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[10-[8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-6-ethyl-8-hydroxydecan-3-ylidene]amino]-6-(icosa-5,8,11,14,17-pentaenoylamino)hexanoic acid is sourced from PubChem (CID 123612277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).