9-cyclopentyloxy-18-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-6,8,36-trihydroxy-15-(2-hydroxyethyl)-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

C58H59N3O9 — CID 162790965

About 9-cyclopentyloxy-18-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-6,8,36-trihydroxy-15-(2-hydroxyethyl)-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]-6,8,36-trihydroxy-15-(2-hydroxyethyl)-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 162790965) has the molecular formula C58H59N3O9 and a molecular weight of 942.12 g/mol. Its IUPAC name is 9-cyclopentyloxy-18-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-6,8,36-trihydroxy-15-(2-hydroxyethyl)-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]-6,8,36-trihydroxy-15-(2-hydroxyethyl)-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: 162790965
• Molecular Formula: C58H59N3O9
• Molecular Weight: 942.12 g/mol
• Exact Mass: 941.43
• IUPAC Name: 9-cyclopentyloxy-18-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-6,8,36-trihydroxy-15-(2-hydroxyethyl)-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: O=C1CCc2cc(OC3CCCC3)c(O)c(c2)C(O)c2ccc3c(c2)C2C=CC3C(O)CC#CC(Nc3[nH]ccc32)C2=Cc3[nH]ccc3C(CC3(O)C=Cc4c(O)cccc4CC3)C2C(=O)C1CCO
• InChI: InChI=1S/C58H59N3O9/c62-26-21-42-51(65)16-11-32-27-45(55(67)52(28-32)70-35-6-1-2-7-35)54(66)34-12-13-37-40-15-14-38(43(37)29-34)41-20-25-60-57(41)61-47(8-4-10-50(40)64)44-30-48-39(19-24-59-48)46(53(44)56(42)68)31-58(69)22-17-33-5-3-9-49(63)36(33)18-23-58/h3,5,9,12-15,18-20,23-25,27-30,35,38,40,42,46-47,50,53-54,59-64,66-67,69H,1-2,6-7,10-11,16-17,21-22,26,31H2
• InChIKey: RUXBELJZEWLAQS-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 208.36 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.12
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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]-6,8,36-trihydroxy-15-(2-hydroxyethyl)-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]-6,8,36-trihydroxy-15-(2-hydroxyethyl)-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 162790965) is 9-cyclopentyloxy-18-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-6,8,36-trihydroxy-15-(2-hydroxyethyl)-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]-6,8,36-trihydroxy-15-(2-hydroxyethyl)-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]-6,8,36-trihydroxy-15-(2-hydroxyethyl)-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 O=C1CCc2cc(OC3CCCC3)c(O)c(c2)C(O)c2ccc3c(c2)C2C=CC3C(O)CC#CC(Nc3[nH]ccc32)C2=Cc3[nH]ccc3C(CC3(O)C=Cc4c(O)cccc4CC3)C2C(=O)C1CCO.

What is the InChIKey of 9-cyclopentyloxy-18-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-6,8,36-trihydroxy-15-(2-hydroxyethyl)-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 RUXBELJZEWLAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H59N3O9/c62-26-21-42-51(65)16-11-32-27-45(55(67)52(28-32)70-35-6-1-2-7-35)54(66)34-12-13-37-40-15-14-38(43(37)29-34)41-20-25-60-57(41)61-47(8-4-10-50(40)64)44-30-48-39(19-24-59-48)46(53(44)56(42)68)31-58(69)22-17-33-5-3-9-49(63)36(33)18-23-58/h3,5,9,12-15,18-20,23-25,27-30,35,38,40,42,46-47,50,53-54,59-64,66-67,69H,1-2,6-7,10-11,16-17,21-22,26,31H2.

What are the key properties of 9-cyclopentyloxy-18-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-6,8,36-trihydroxy-15-(2-hydroxyethyl)-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]-6,8,36-trihydroxy-15-(2-hydroxyethyl)-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 942.12 g/mol, XLogP of 8.15, 6 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]-6,8,36-trihydroxy-15-(2-hydroxyethyl)-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 162790965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).