9-cyclopentyloxy-18-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-8,36-dihydroxy-15-(2-hydroxyethyl)-29-aza-22,27-diazanidaoctacyclo[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

C58H57N3O8-2 — CID 163095758

About 9-cyclopentyloxy-18-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-8,36-dihydroxy-15-(2-hydroxyethyl)-29-aza-22,27-diazanidaoctacyclo[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)-29-aza-22,27-diazanidaoctacyclo[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 163095758) has the molecular formula C58H57N3O8-2 and a molecular weight of 924.11 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)-29-aza-22,27-diazanidaoctacyclo[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)-29-aza-22,27-diazanidaoctacyclo[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: 163095758
• Molecular Formula: C58H57N3O8-2
• Molecular Weight: 924.11 g/mol
• Exact Mass: 923.42
• IUPAC Name: 9-cyclopentyloxy-18-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-8,36-dihydroxy-15-(2-hydroxyethyl)-29-aza-22,27-diazanidaoctacyclo[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(c(O)c(OC3CCCC3)c2)Cc2ccc3c(c2)C2C=CC3C(O)CC#CC([N-]c3[nH]ccc32)C2=Cc3[n-]ccc3C(CC3(O)C=Cc4c(O)cccc4CC3)C2C(=O)C1CCO
• InChI: InChI=1S/C58H57N3O8/c62-26-21-44-52(65)16-12-34-28-36(55(66)53(30-34)69-37-6-1-2-7-37)27-33-11-13-39-42-15-14-40(45(39)29-33)43-20-25-60-57(43)61-48(8-4-10-51(42)64)46-31-49-41(19-24-59-49)47(54(46)56(44)67)32-58(68)22-17-35-5-3-9-50(63)38(35)18-23-58/h3,5,9,11,13-15,18-20,23-25,28-31,37,40,42,44,47-48,51,54,60,62-64,66,68H,1-2,6-7,10,12,16-17,21-22,26-27,32H2/q-2
• InChIKey: RWNWWBCAXOBIGV-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 188.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.11
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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]-8,36-dihydroxy-15-(2-hydroxyethyl)-29-aza-22,27-diazanidaoctacyclo[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)-29-aza-22,27-diazanidaoctacyclo[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 163095758) is 9-cyclopentyloxy-18-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-8,36-dihydroxy-15-(2-hydroxyethyl)-29-aza-22,27-diazanidaoctacyclo[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)-29-aza-22,27-diazanidaoctacyclo[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)-29-aza-22,27-diazanidaoctacyclo[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(c(O)c(OC3CCCC3)c2)Cc2ccc3c(c2)C2C=CC3C(O)CC#CC([N-]c3[nH]ccc32)C2=Cc3[n-]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]-8,36-dihydroxy-15-(2-hydroxyethyl)-29-aza-22,27-diazanidaoctacyclo[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 RWNWWBCAXOBIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H57N3O8/c62-26-21-44-52(65)16-12-34-28-36(55(66)53(30-34)69-37-6-1-2-7-37)27-33-11-13-39-42-15-14-40(45(39)29-33)43-20-25-60-57(43)61-48(8-4-10-51(42)64)46-31-49-41(19-24-59-49)47(54(46)56(44)67)32-58(68)22-17-35-5-3-9-50(63)38(35)18-23-58/h3,5,9,11,13-15,18-20,23-25,28-31,37,40,42,44,47-48,51,54,60,62-64,66,68H,1-2,6-7,10,12,16-17,21-22,26-27,32H2/q-2.

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)-29-aza-22,27-diazanidaoctacyclo[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)-29-aza-22,27-diazanidaoctacyclo[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 924.11 g/mol, XLogP of 8.88, 6 rotatable bonds, 6 hydrogen bond donors, and 8 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)-29-aza-22,27-diazanidaoctacyclo[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 163095758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).