5,14,23,32-tetrakis(2,4-dimethylpentan-3-yloxy)-34-methyl-2,11,20,29,38,39,40,41-octazanonacyclo[28.7.1.13,10.112,19.121,28.04,9.013,18.022,27.031,37]hentetraconta-32,35-dien-34-ol

C62H112N8O5 — CID 173497830

About 5,14,23,32-tetrakis(2,4-dimethylpentan-3-yloxy)-34-methyl-2,11,20,29,38,39,40,41-octazanonacyclo[28.7.1.13,10.112,19.121,28.04,9.013,18.022,27.031,37]hentetraconta-32,35-dien-34-ol

5,14,23,32-tetrakis(2,4-dimethylpentan-3-yloxy)-34-methyl-2,11,20,29,38,39,40,41-octazanonacyclo[28.7.1.13,10.112,19.121,28.04,9.013,18.022,27.031,37]hentetraconta-32,35-dien-34-ol (PubChem CID 173497830) has the molecular formula C62H112N8O5 and a molecular weight of 1049.63 g/mol. Its IUPAC name is 5,14,23,32-tetrakis(2,4-dimethylpentan-3-yloxy)-34-methyl-2,11,20,29,38,39,40,41-octazanonacyclo[28.7.1.13,10.112,19.121,28.04,9.013,18.022,27.031,37]hentetraconta-32,35-dien-34-ol.

Molecular Properties

• Compound Name: 5,14,23,32-tetrakis(2,4-dimethylpentan-3-yloxy)-34-methyl-2,11,20,29,38,39,40,41-octazanonacyclo[28.7.1.13,10.112,19.121,28.04,9.013,18.022,27.031,37]hentetraconta-32,35-dien-34-ol
• PubChem CID: 173497830
• Molecular Formula: C62H112N8O5
• Molecular Weight: 1049.63 g/mol
• Exact Mass: 1048.88
• IUPAC Name: 5,14,23,32-tetrakis(2,4-dimethylpentan-3-yloxy)-34-methyl-2,11,20,29,38,39,40,41-octazanonacyclo[28.7.1.13,10.112,19.121,28.04,9.013,18.022,27.031,37]hentetraconta-32,35-dien-34-ol
• SMILES: CC(C)C(OC1=CC(C)(O)C=CC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(OC(C(C)C)C(C)C)CCCC63)C3C(OC(C(C)C)C(C)C)CCCC53)C3C(OC(C(C)C)C(C)C)CCCC43)C12)C(C)C
• InChI: InChI=1S/C62H112N8O5/c1-30(2)50(31(3)4)72-42-24-18-21-38-46(42)58-63-54(38)64-59-47-40(23-20-25-43(47)73-51(32(5)6)33(7)8)56(67-59)68-61-49-41(27-28-62(17,71)29-45(49)75-53(36(13)14)37(15)16)57(70-61)69-60-48-39(55(65-58)66-60)22-19-26-44(48)74-52(34(9)10)35(11)12/h27-44,46-61,63-71H,18-26H2,1-17H3
• InChIKey: LMAOELRDHJCTLA-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 153.39 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1049.63
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,14,23,32-tetrakis(2,4-dimethylpentan-3-yloxy)-34-methyl-2,11,20,29,38,39,40,41-octazanonacyclo[28.7.1.13,10.112,19.121,28.04,9.013,18.022,27.031,37]hentetraconta-32,35-dien-34-ol?

The IUPAC name of 5,14,23,32-tetrakis(2,4-dimethylpentan-3-yloxy)-34-methyl-2,11,20,29,38,39,40,41-octazanonacyclo[28.7.1.13,10.112,19.121,28.04,9.013,18.022,27.031,37]hentetraconta-32,35-dien-34-ol (CID 173497830) is 5,14,23,32-tetrakis(2,4-dimethylpentan-3-yloxy)-34-methyl-2,11,20,29,38,39,40,41-octazanonacyclo[28.7.1.13,10.112,19.121,28.04,9.013,18.022,27.031,37]hentetraconta-32,35-dien-34-ol.

What is the SMILES notation for 5,14,23,32-tetrakis(2,4-dimethylpentan-3-yloxy)-34-methyl-2,11,20,29,38,39,40,41-octazanonacyclo[28.7.1.13,10.112,19.121,28.04,9.013,18.022,27.031,37]hentetraconta-32,35-dien-34-ol?

The canonical SMILES for 5,14,23,32-tetrakis(2,4-dimethylpentan-3-yloxy)-34-methyl-2,11,20,29,38,39,40,41-octazanonacyclo[28.7.1.13,10.112,19.121,28.04,9.013,18.022,27.031,37]hentetraconta-32,35-dien-34-ol is CC(C)C(OC1=CC(C)(O)C=CC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(OC(C(C)C)C(C)C)CCCC63)C3C(OC(C(C)C)C(C)C)CCCC53)C3C(OC(C(C)C)C(C)C)CCCC43)C12)C(C)C.

What is the InChIKey of 5,14,23,32-tetrakis(2,4-dimethylpentan-3-yloxy)-34-methyl-2,11,20,29,38,39,40,41-octazanonacyclo[28.7.1.13,10.112,19.121,28.04,9.013,18.022,27.031,37]hentetraconta-32,35-dien-34-ol?

The InChIKey is LMAOELRDHJCTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H112N8O5/c1-30(2)50(31(3)4)72-42-24-18-21-38-46(42)58-63-54(38)64-59-47-40(23-20-25-43(47)73-51(32(5)6)33(7)8)56(67-59)68-61-49-41(27-28-62(17,71)29-45(49)75-53(36(13)14)37(15)16)57(70-61)69-60-48-39(55(65-58)66-60)22-19-26-44(48)74-52(34(9)10)35(11)12/h27-44,46-61,63-71H,18-26H2,1-17H3.

What are the key properties of 5,14,23,32-tetrakis(2,4-dimethylpentan-3-yloxy)-34-methyl-2,11,20,29,38,39,40,41-octazanonacyclo[28.7.1.13,10.112,19.121,28.04,9.013,18.022,27.031,37]hentetraconta-32,35-dien-34-ol?

5,14,23,32-tetrakis(2,4-dimethylpentan-3-yloxy)-34-methyl-2,11,20,29,38,39,40,41-octazanonacyclo[28.7.1.13,10.112,19.121,28.04,9.013,18.022,27.031,37]hentetraconta-32,35-dien-34-ol has a molecular weight of 1049.63 g/mol, XLogP of 8.96, 16 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5,14,23,32-tetrakis(2,4-dimethylpentan-3-yloxy)-34-methyl-2,11,20,29,38,39,40,41-octazanonacyclo[28.7.1.13,10.112,19.121,28.04,9.013,18.022,27.031,37]hentetraconta-32,35-dien-34-ol is sourced from PubChem (CID 173497830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).