18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,37-trihydroxy-12-(2-hydroxyethyl)-5,31,33-triazaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-11,13-dione

C56H59N3O9 — CID 163053521

About 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,37-trihydroxy-12-(2-hydroxyethyl)-5,31,33-triazaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-11,13-dione

18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,37-trihydroxy-12-(2-hydroxyethyl)-5,31,33-triazaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-11,13-dione (PubChem CID 163053521) has the molecular formula C56H59N3O9 and a molecular weight of 918.10 g/mol. Its IUPAC name is 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,37-trihydroxy-12-(2-hydroxyethyl)-5,31,33-triazaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-11,13-dione.

Molecular Properties

• Compound Name: 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,37-trihydroxy-12-(2-hydroxyethyl)-5,31,33-triazaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-11,13-dione
• PubChem CID: 163053521
• Molecular Formula: C56H59N3O9
• Molecular Weight: 918.10 g/mol
• Exact Mass: 917.43
• IUPAC Name: 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,37-trihydroxy-12-(2-hydroxyethyl)-5,31,33-triazaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-11,13-dione
• SMILES: O=C1CCc2cc(OC3CCCC3)c(O)c(c2)C(O)c2ccc3c(c2)Cc2cc[nH]c2NC(C#CCC(O)C3)C2=Cc3[nH]ccc3C(CC3(O)C=Cc4c(O)cccc4CC3)C2C(=O)C1CCO
• InChI: InChI=1S/C56H59N3O9/c60-24-19-42-49(63)14-11-32-25-44(53(65)50(26-32)68-39-7-1-2-8-39)52(64)35-13-12-34-29-38(61)6-4-9-46(59-55-36(17-22-58-55)28-37(34)27-35)43-30-47-41(18-23-57-47)45(51(43)54(42)66)31-56(67)20-15-33-5-3-10-48(62)40(33)16-21-56/h3,5,10,12-13,16-18,21-23,25-27,30,38-39,42,45-46,51-52,57-62,64-65,67H,1-2,6-8,11,14-15,19-20,24,28-29,31H2
• InChIKey: QAUAZCOFQZQLGK-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 208.36 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.10
LogP ≤ 5	7.50
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,37-trihydroxy-12-(2-hydroxyethyl)-5,31,33-triazaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-11,13-dione?

The IUPAC name of 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,37-trihydroxy-12-(2-hydroxyethyl)-5,31,33-triazaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-11,13-dione (CID 163053521) is 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,37-trihydroxy-12-(2-hydroxyethyl)-5,31,33-triazaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-11,13-dione.

What is the SMILES notation for 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,37-trihydroxy-12-(2-hydroxyethyl)-5,31,33-triazaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-11,13-dione?

The canonical SMILES for 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,37-trihydroxy-12-(2-hydroxyethyl)-5,31,33-triazaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-11,13-dione is O=C1CCc2cc(OC3CCCC3)c(O)c(c2)C(O)c2ccc3c(c2)Cc2cc[nH]c2NC(C#CCC(O)C3)C2=Cc3[nH]ccc3C(CC3(O)C=Cc4c(O)cccc4CC3)C2C(=O)C1CCO.

What is the InChIKey of 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,37-trihydroxy-12-(2-hydroxyethyl)-5,31,33-triazaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-11,13-dione?

The InChIKey is QAUAZCOFQZQLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H59N3O9/c60-24-19-42-49(63)14-11-32-25-44(53(65)50(26-32)68-39-7-1-2-8-39)52(64)35-13-12-34-29-38(61)6-4-9-46(59-55-36(17-22-58-55)28-37(34)27-35)43-30-47-41(18-23-57-47)45(51(43)54(42)66)31-56(67)20-15-33-5-3-10-48(62)40(33)16-21-56/h3,5,10,12-13,16-18,21-23,25-27,30,38-39,42,45-46,51-52,57-62,64-65,67H,1-2,6-8,11,14-15,19-20,24,28-29,31H2.

What are the key properties of 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,37-trihydroxy-12-(2-hydroxyethyl)-5,31,33-triazaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-11,13-dione?

18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,37-trihydroxy-12-(2-hydroxyethyl)-5,31,33-triazaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-11,13-dione has a molecular weight of 918.10 g/mol, XLogP of 7.50, 6 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,37-trihydroxy-12-(2-hydroxyethyl)-5,31,33-triazaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-11,13-dione is sourced from PubChem (CID 163053521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).