2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4,4,6-trimethyl-8-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)octanoate

C44H43NO4 — CID 160576422

About 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4,4,6-trimethyl-8-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)octanoate

2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4,4,6-trimethyl-8-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)octanoate (PubChem CID 160576422) has the molecular formula C44H43NO4 and a molecular weight of 649.83 g/mol. Its IUPAC name is 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4,4,6-trimethyl-8-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)octanoate.

Molecular Properties

• Compound Name: 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4,4,6-trimethyl-8-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)octanoate
• PubChem CID: 160576422
• Molecular Formula: C44H43NO4
• Molecular Weight: 649.83 g/mol
• Exact Mass: 649.32
• IUPAC Name: 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4,4,6-trimethyl-8-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)octanoate
• SMILES: CC(CCNC(=O)OC1Cc2ccccc2C#Cc2ccccc21)CC(C)(C)CCC(=O)OC1Cc2ccccc2C#Cc2ccccc21
• InChI: InChI=1S/C44H43NO4/c1-31(25-27-45-43(47)49-41-29-37-17-7-5-13-33(37)21-23-35-15-9-11-19-39(35)41)30-44(2,3)26-24-42(46)48-40-28-36-16-6-4-12-32(36)20-22-34-14-8-10-18-38(34)40/h4-19,31,40-41H,24-30H2,1-3H3,(H,45,47)
• InChIKey: MUPARGSATOEBIZ-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.83
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4,4,6-trimethyl-8-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)octanoate?

The IUPAC name of 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4,4,6-trimethyl-8-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)octanoate (CID 160576422) is 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4,4,6-trimethyl-8-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)octanoate.

What is the SMILES notation for 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4,4,6-trimethyl-8-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)octanoate?

The canonical SMILES for 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4,4,6-trimethyl-8-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)octanoate is CC(CCNC(=O)OC1Cc2ccccc2C#Cc2ccccc21)CC(C)(C)CCC(=O)OC1Cc2ccccc2C#Cc2ccccc21.

What is the InChIKey of 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4,4,6-trimethyl-8-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)octanoate?

The InChIKey is MUPARGSATOEBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43NO4/c1-31(25-27-45-43(47)49-41-29-37-17-7-5-13-33(37)21-23-35-15-9-11-19-39(35)41)30-44(2,3)26-24-42(46)48-40-28-36-16-6-4-12-32(36)20-22-34-14-8-10-18-38(34)40/h4-19,31,40-41H,24-30H2,1-3H3,(H,45,47).

What are the key properties of 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4,4,6-trimethyl-8-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)octanoate?

2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4,4,6-trimethyl-8-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)octanoate has a molecular weight of 649.83 g/mol, XLogP of 8.87, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4,4,6-trimethyl-8-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)octanoate is sourced from PubChem (CID 160576422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).