(8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,12,21,28-tetrazahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene

C43H78N4 — CID 143907224

About (8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,12,21,28-tetrazahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene

(8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,12,21,28-tetrazahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene (PubChem CID 143907224) has the molecular formula C43H78N4 and a molecular weight of 651.13 g/mol. Its IUPAC name is (8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,12,21,28-tetrazahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene.

Molecular Properties

• Compound Name: (8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,12,21,28-tetrazahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene
• PubChem CID: 143907224
• Molecular Formula: C43H78N4
• Molecular Weight: 651.13 g/mol
• Exact Mass: 650.62
• IUPAC Name: (8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,12,21,28-tetrazahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene
• SMILES: CC1CCC(C(C)C)CN2CCC(CC2)C2CCN(CC2)CC2CC(C)(C)C(C[C@@H]2C)CN2CCC(/C=C/C3CCN(CC3)C1)CC2
• InChI: InChI=1S/C43H78N4/c1-33(2)40-10-7-34(3)29-44-19-11-36(12-20-44)8-9-37-13-21-47(22-14-37)32-42-27-35(4)41(28-43(42,5)6)31-46-25-17-39(18-26-46)38-15-23-45(30-40)24-16-38/h8-9,33-42H,7,10-32H2,1-6H3/b9-8+/t34?,35-,40?,41?,42?/m0/s1
• InChIKey: XOWRGBOSWAOHFU-HFAXOAFASA-N
• XLogP: 8.78
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.13
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,12,21,28-tetrazahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene?

The IUPAC name of (8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,12,21,28-tetrazahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene (CID 143907224) is (8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,12,21,28-tetrazahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene.

What is the SMILES notation for (8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,12,21,28-tetrazahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene?

The canonical SMILES for (8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,12,21,28-tetrazahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene is CC1CCC(C(C)C)CN2CCC(CC2)C2CCN(CC2)CC2CC(C)(C)C(C[C@@H]2C)CN2CCC(/C=C/C3CCN(CC3)C1)CC2.

What is the InChIKey of (8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,12,21,28-tetrazahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene?

The InChIKey is XOWRGBOSWAOHFU-HFAXOAFASA-N. The full InChI is InChI=1S/C43H78N4/c1-33(2)40-10-7-34(3)29-44-19-11-36(12-20-44)8-9-37-13-21-47(22-14-37)32-42-27-35(4)41(28-43(42,5)6)31-46-25-17-39(18-26-46)38-15-23-45(30-40)24-16-38/h8-9,33-42H,7,10-32H2,1-6H3/b9-8+/t34?,35-,40?,41?,42?/m0/s1.

What are the key properties of (8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,12,21,28-tetrazahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene?

(8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,12,21,28-tetrazahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene has a molecular weight of 651.13 g/mol, XLogP of 8.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,12,21,28-tetrazahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene is sourced from PubChem (CID 143907224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).