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

C62H68N4O9 — CID 162869693

About 9-cyclopentyloxy-18-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-6,8,36-trihydroxy-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]-6,8,36-trihydroxy-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 162869693) has the molecular formula C62H68N4O9 and a molecular weight of 1013.24 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)-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]-6,8,36-trihydroxy-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: 162869693
• Molecular Formula: C62H68N4O9
• Molecular Weight: 1013.24 g/mol
• Exact Mass: 1012.50
• IUPAC Name: 9-cyclopentyloxy-18-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-6,8,36-trihydroxy-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)C(O)c3cc(cc(OC4CCCC4)c3O)CCC(=O)C(CCO)C(=O)C3C2=Cc2[nH]ccc2C3CC2(O)C=Cc3c(O)cccc3CC2)C1O
• InChI: InChI=1S/C62H68N4O9/c1-2-25-63-34-38-12-16-51-48-32-52-43(20-26-64-52)50(33-62(74)23-18-36-6-5-9-53(68)40(36)19-24-62)56(48)60(73)46(22-28-67)54(69)17-10-35-29-49(59(72)55(30-35)75-39-7-3-4-8-39)57(70)37-11-13-41-44(58(38)71)15-14-42(47(41)31-37)45-21-27-65-61(45)66-51/h5-6,9,11,13-15,19-21,24,26-27,29-32,38-39,42,44,46,50-51,56-58,63-68,70-72,74H,2-4,7-8,10,17-18,22-23,25,28,33-34H2,1H3
• InChIKey: MUEXBADGYUOMGA-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 220.39 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1013.24
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

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]-6,8,36-trihydroxy-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]-6,8,36-trihydroxy-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 162869693) is 9-cyclopentyloxy-18-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-6,8,36-trihydroxy-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]-6,8,36-trihydroxy-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]-6,8,36-trihydroxy-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)C(O)c3cc(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]-6,8,36-trihydroxy-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 MUEXBADGYUOMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H68N4O9/c1-2-25-63-34-38-12-16-51-48-32-52-43(20-26-64-52)50(33-62(74)23-18-36-6-5-9-53(68)40(36)19-24-62)56(48)60(73)46(22-28-67)54(69)17-10-35-29-49(59(72)55(30-35)75-39-7-3-4-8-39)57(70)37-11-13-41-44(58(38)71)15-14-42(47(41)31-37)45-21-27-65-61(45)66-51/h5-6,9,11,13-15,19-21,24,26-27,29-32,38-39,42,44,46,50-51,56-58,63-68,70-72,74H,2-4,7-8,10,17-18,22-23,25,28,33-34H2,1H3.

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)-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]-6,8,36-trihydroxy-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 1013.24 g/mol, XLogP of 8.38, 10 rotatable bonds, 10 hydrogen bond donors, and 11 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)-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 162869693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).