9-cyclopentyloxy-18-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-8,36-dihydroxy-15-(2-hydroxyethyl)-37-(propylaminomethyl)-22,27,29-triazaoctacyclo[24.9.4.22,5.17,11.03,33.017,25.019,23.028,32]dotetraconta-2,4,7,9,11(40),19(23),20,24,28(32),30,34,41-dodecaen-38-yne-14,16-dione

C62H68N4O8 — CID 162830950

About 9-cyclopentyloxy-18-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-8,36-dihydroxy-15-(2-hydroxyethyl)-37-(propylaminomethyl)-22,27,29-triazaoctacyclo[24.9.4.22,5.17,11.03,33.017,25.019,23.028,32]dotetraconta-2,4,7,9,11(40),19(23),20,24,28(32),30,34,41-dodecaen-38-yne-14,16-dione

9-cyclopentyloxy-18-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-8,36-dihydroxy-15-(2-hydroxyethyl)-37-(propylaminomethyl)-22,27,29-triazaoctacyclo[24.9.4.22,5.17,11.03,33.017,25.019,23.028,32]dotetraconta-2,4,7,9,11(40),19(23),20,24,28(32),30,34,41-dodecaen-38-yne-14,16-dione (PubChem CID 162830950) has the molecular formula C62H68N4O8 and a molecular weight of 997.25 g/mol. Its IUPAC name is 9-cyclopentyloxy-18-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-8,36-dihydroxy-15-(2-hydroxyethyl)-37-(propylaminomethyl)-22,27,29-triazaoctacyclo[24.9.4.22,5.17,11.03,33.017,25.019,23.028,32]dotetraconta-2,4,7,9,11(40),19(23),20,24,28(32),30,34,41-dodecaen-38-yne-14,16-dione.

Molecular Properties

• Compound Name: 9-cyclopentyloxy-18-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-8,36-dihydroxy-15-(2-hydroxyethyl)-37-(propylaminomethyl)-22,27,29-triazaoctacyclo[24.9.4.22,5.17,11.03,33.017,25.019,23.028,32]dotetraconta-2,4,7,9,11(40),19(23),20,24,28(32),30,34,41-dodecaen-38-yne-14,16-dione
• PubChem CID: 162830950
• Molecular Formula: C62H68N4O8
• Molecular Weight: 997.25 g/mol
• Exact Mass: 996.50
• IUPAC Name: 9-cyclopentyloxy-18-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-8,36-dihydroxy-15-(2-hydroxyethyl)-37-(propylaminomethyl)-22,27,29-triazaoctacyclo[24.9.4.22,5.17,11.03,33.017,25.019,23.028,32]dotetraconta-2,4,7,9,11(40),19(23),20,24,28(32),30,34,41-dodecaen-38-yne-14,16-dione
• SMILES: CCCNCC1C#CC2Nc3[nH]ccc3C3C=CC(c4ccc(cc43)Cc3cc(cc(OC4CCCC4)c3O)CCC(=O)C(CCO)C(=O)C3C2=Cc2[nH]ccc2C3CC2(O)C=Cc3c(O)cccc3CC2)C1O
• InChI: InChI=1S/C62H68N4O8/c1-2-25-63-35-39-12-16-52-50-33-53-45(20-26-64-53)51(34-62(73)23-18-38-6-5-9-54(68)42(38)19-24-62)57(50)60(72)48(22-28-67)55(69)17-11-37-30-40(59(71)56(32-37)74-41-7-3-4-8-41)29-36-10-13-43-46(58(39)70)15-14-44(49(43)31-36)47-21-27-65-61(47)66-52/h5-6,9-10,13-15,19-21,24,26-27,30-33,39,41,44,46,48,51-52,57-58,63-68,70-71,73H,2-4,7-8,11,17-18,22-23,25,28-29,34-35H2,1H3
• InChIKey: JHCNIDGMJSNHBT-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 200.16 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.25
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyloxy-18-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-8,36-dihydroxy-15-(2-hydroxyethyl)-37-(propylaminomethyl)-22,27,29-triazaoctacyclo[24.9.4.22,5.17,11.03,33.017,25.019,23.028,32]dotetraconta-2,4,7,9,11(40),19(23),20,24,28(32),30,34,41-dodecaen-38-yne-14,16-dione?

The IUPAC name of 9-cyclopentyloxy-18-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-8,36-dihydroxy-15-(2-hydroxyethyl)-37-(propylaminomethyl)-22,27,29-triazaoctacyclo[24.9.4.22,5.17,11.03,33.017,25.019,23.028,32]dotetraconta-2,4,7,9,11(40),19(23),20,24,28(32),30,34,41-dodecaen-38-yne-14,16-dione (CID 162830950) is 9-cyclopentyloxy-18-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-8,36-dihydroxy-15-(2-hydroxyethyl)-37-(propylaminomethyl)-22,27,29-triazaoctacyclo[24.9.4.22,5.17,11.03,33.017,25.019,23.028,32]dotetraconta-2,4,7,9,11(40),19(23),20,24,28(32),30,34,41-dodecaen-38-yne-14,16-dione.

What is the SMILES notation for 9-cyclopentyloxy-18-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-8,36-dihydroxy-15-(2-hydroxyethyl)-37-(propylaminomethyl)-22,27,29-triazaoctacyclo[24.9.4.22,5.17,11.03,33.017,25.019,23.028,32]dotetraconta-2,4,7,9,11(40),19(23),20,24,28(32),30,34,41-dodecaen-38-yne-14,16-dione?

The canonical SMILES for 9-cyclopentyloxy-18-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-8,36-dihydroxy-15-(2-hydroxyethyl)-37-(propylaminomethyl)-22,27,29-triazaoctacyclo[24.9.4.22,5.17,11.03,33.017,25.019,23.028,32]dotetraconta-2,4,7,9,11(40),19(23),20,24,28(32),30,34,41-dodecaen-38-yne-14,16-dione is CCCNCC1C#CC2Nc3[nH]ccc3C3C=CC(c4ccc(cc43)Cc3cc(cc(OC4CCCC4)c3O)CCC(=O)C(CCO)C(=O)C3C2=Cc2[nH]ccc2C3CC2(O)C=Cc3c(O)cccc3CC2)C1O.

What is the InChIKey of 9-cyclopentyloxy-18-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-8,36-dihydroxy-15-(2-hydroxyethyl)-37-(propylaminomethyl)-22,27,29-triazaoctacyclo[24.9.4.22,5.17,11.03,33.017,25.019,23.028,32]dotetraconta-2,4,7,9,11(40),19(23),20,24,28(32),30,34,41-dodecaen-38-yne-14,16-dione?

The InChIKey is JHCNIDGMJSNHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H68N4O8/c1-2-25-63-35-39-12-16-52-50-33-53-45(20-26-64-53)51(34-62(73)23-18-38-6-5-9-54(68)42(38)19-24-62)57(50)60(72)48(22-28-67)55(69)17-11-37-30-40(59(71)56(32-37)74-41-7-3-4-8-41)29-36-10-13-43-46(58(39)70)15-14-44(49(43)31-36)47-21-27-65-61(47)66-52/h5-6,9-10,13-15,19-21,24,26-27,30-33,39,41,44,46,48,51-52,57-58,63-68,70-71,73H,2-4,7-8,11,17-18,22-23,25,28-29,34-35H2,1H3.

What are the key properties of 9-cyclopentyloxy-18-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-8,36-dihydroxy-15-(2-hydroxyethyl)-37-(propylaminomethyl)-22,27,29-triazaoctacyclo[24.9.4.22,5.17,11.03,33.017,25.019,23.028,32]dotetraconta-2,4,7,9,11(40),19(23),20,24,28(32),30,34,41-dodecaen-38-yne-14,16-dione?

9-cyclopentyloxy-18-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-8,36-dihydroxy-15-(2-hydroxyethyl)-37-(propylaminomethyl)-22,27,29-triazaoctacyclo[24.9.4.22,5.17,11.03,33.017,25.019,23.028,32]dotetraconta-2,4,7,9,11(40),19(23),20,24,28(32),30,34,41-dodecaen-38-yne-14,16-dione has a molecular weight of 997.25 g/mol, XLogP of 8.89, 10 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-cyclopentyloxy-18-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-8,36-dihydroxy-15-(2-hydroxyethyl)-37-(propylaminomethyl)-22,27,29-triazaoctacyclo[24.9.4.22,5.17,11.03,33.017,25.019,23.028,32]dotetraconta-2,4,7,9,11(40),19(23),20,24,28(32),30,34,41-dodecaen-38-yne-14,16-dione is sourced from PubChem (CID 162830950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).