18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,37-dihydroxy-12-(2-hydroxyethyl)-36-(methylaminomethyl)-31-aza-5,33-diazanidaheptacyclo[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

C58H62N4O8-2 — CID 162790885

About 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,37-dihydroxy-12-(2-hydroxyethyl)-36-(methylaminomethyl)-31-aza-5,33-diazanidaheptacyclo[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]-19,37-dihydroxy-12-(2-hydroxyethyl)-36-(methylaminomethyl)-31-aza-5,33-diazanidaheptacyclo[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 162790885) has the molecular formula C58H62N4O8-2 and a molecular weight of 943.15 g/mol. Its IUPAC name is 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,37-dihydroxy-12-(2-hydroxyethyl)-36-(methylaminomethyl)-31-aza-5,33-diazanidaheptacyclo[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]-19,37-dihydroxy-12-(2-hydroxyethyl)-36-(methylaminomethyl)-31-aza-5,33-diazanidaheptacyclo[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: 162790885
• Molecular Formula: C58H62N4O8-2
• Molecular Weight: 943.15 g/mol
• Exact Mass: 942.46
• IUPAC Name: 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,37-dihydroxy-12-(2-hydroxyethyl)-36-(methylaminomethyl)-31-aza-5,33-diazanidaheptacyclo[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: CNCC1C#CC2[N-]c3[nH]ccc3Cc3cc(ccc3CC1O)Cc1cc(cc(OC3CCCC3)c1O)CCC(=O)C(CCO)C(=O)C1C2=Cc2[n-]ccc2C1CC1(O)C=Cc2c(O)cccc2CC1
• InChI: InChI=1S/C58H62N4O8/c1-59-33-39-12-13-48-46-31-49-44(18-23-60-49)47(32-58(69)20-15-36-5-4-8-50(64)43(36)16-21-58)54(46)56(68)45(19-24-63)51(65)14-10-35-27-41(55(67)53(28-35)70-42-6-2-3-7-42)26-34-9-11-37(30-52(39)66)40(25-34)29-38-17-22-61-57(38)62-48/h4-5,8-9,11,16-18,21-23,25,27-28,31,39,42,45,47-48,52,54,59,61,63-64,66-67,69H,2-3,6-7,10,14-15,19-20,24,26,29-30,32-33H2,1H3/q-2
• InChIKey: AOTNRWSXTQEFAA-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 200.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.15
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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]-19,37-dihydroxy-12-(2-hydroxyethyl)-36-(methylaminomethyl)-31-aza-5,33-diazanidaheptacyclo[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]-19,37-dihydroxy-12-(2-hydroxyethyl)-36-(methylaminomethyl)-31-aza-5,33-diazanidaheptacyclo[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 162790885) is 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,37-dihydroxy-12-(2-hydroxyethyl)-36-(methylaminomethyl)-31-aza-5,33-diazanidaheptacyclo[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]-19,37-dihydroxy-12-(2-hydroxyethyl)-36-(methylaminomethyl)-31-aza-5,33-diazanidaheptacyclo[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]-19,37-dihydroxy-12-(2-hydroxyethyl)-36-(methylaminomethyl)-31-aza-5,33-diazanidaheptacyclo[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 CNCC1C#CC2[N-]c3[nH]ccc3Cc3cc(ccc3CC1O)Cc1cc(cc(OC3CCCC3)c1O)CCC(=O)C(CCO)C(=O)C1C2=Cc2[n-]ccc2C1CC1(O)C=Cc2c(O)cccc2CC1.

What is the InChIKey of 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,37-dihydroxy-12-(2-hydroxyethyl)-36-(methylaminomethyl)-31-aza-5,33-diazanidaheptacyclo[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 AOTNRWSXTQEFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H62N4O8/c1-59-33-39-12-13-48-46-31-49-44(18-23-60-49)47(32-58(69)20-15-36-5-4-8-50(64)43(36)16-21-58)54(46)56(68)45(19-24-63)51(65)14-10-35-27-41(55(67)53(28-35)70-42-6-2-3-7-42)26-34-9-11-37(30-52(39)66)40(25-34)29-38-17-22-61-57(38)62-48/h4-5,8-9,11,16-18,21-23,25,27-28,31,39,42,45,47-48,52,54,59,61,63-64,66-67,69H,2-3,6-7,10,14-15,19-20,24,26,29-30,32-33H2,1H3/q-2.

What are the key properties of 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,37-dihydroxy-12-(2-hydroxyethyl)-36-(methylaminomethyl)-31-aza-5,33-diazanidaheptacyclo[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]-19,37-dihydroxy-12-(2-hydroxyethyl)-36-(methylaminomethyl)-31-aza-5,33-diazanidaheptacyclo[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 943.15 g/mol, XLogP of 7.68, 8 rotatable bonds, 7 hydrogen bond donors, and 9 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]-19,37-dihydroxy-12-(2-hydroxyethyl)-36-(methylaminomethyl)-31-aza-5,33-diazanidaheptacyclo[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 162790885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).