[2-[17-[[17-(2-acetyloxyacetyl)-20-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]peroxy]-20-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]-2-oxoethyl] acetate

C64H74N4O10 — CID 155573642

About [2-[17-[[17-(2-acetyloxyacetyl)-20-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]peroxy]-20-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]-2-oxoethyl] acetate

[2-[17-[[17-(2-acetyloxyacetyl)-20-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]peroxy]-20-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]-2-oxoethyl] acetate (PubChem CID 155573642) has the molecular formula C64H74N4O10 and a molecular weight of 1059.31 g/mol. Its IUPAC name is [2-[17-[[17-(2-acetyloxyacetyl)-20-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]peroxy]-20-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: [2-[17-[[17-(2-acetyloxyacetyl)-20-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]peroxy]-20-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]-2-oxoethyl] acetate
• PubChem CID: 155573642
• Molecular Formula: C64H74N4O10
• Molecular Weight: 1059.31 g/mol
• Exact Mass: 1058.54
• IUPAC Name: [2-[17-[[17-(2-acetyloxyacetyl)-20-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]peroxy]-20-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]-2-oxoethyl] acetate
• SMILES: CC(=O)OCC(=O)C1(OOC2(C(=O)COC(C)=O)C(C)CC3C4C=C(C)C5=Cc6c(cnn6-c6ccccc6)CC5(C)C4C(O)CC32C)C(C)CC2C3C=C(C)C4=Cc5c(cnn5-c5ccccc5)CC4(C)C3C(O)CC21C
• InChI: InChI=1S/C64H74N4O10/c1-35-21-45-49-23-37(3)63(55(73)33-75-39(5)69,61(49,9)29-53(71)57(45)59(7)27-41-31-65-67(51(41)25-47(35)59)43-17-13-11-14-18-43)77-78-64(56(74)34-76-40(6)70)38(4)24-50-46-22-36(2)48-26-52-42(32-66-68(52)44-19-15-12-16-20-44)28-60(48,8)58(46)54(72)30-62(50,64)10/h11-22,25-26,31-32,37-38,45-46,49-50,53-54,57-58,71-72H,23-24,27-30,33-34H2,1-10H3
• InChIKey: AFAYUGWIXWGHDP-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 181.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.31
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[17-[[17-(2-acetyloxyacetyl)-20-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]peroxy]-20-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]-2-oxoethyl] acetate?

The IUPAC name of [2-[17-[[17-(2-acetyloxyacetyl)-20-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]peroxy]-20-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]-2-oxoethyl] acetate (CID 155573642) is [2-[17-[[17-(2-acetyloxyacetyl)-20-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]peroxy]-20-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]-2-oxoethyl] acetate.

What is the SMILES notation for [2-[17-[[17-(2-acetyloxyacetyl)-20-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]peroxy]-20-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]-2-oxoethyl] acetate?

The canonical SMILES for [2-[17-[[17-(2-acetyloxyacetyl)-20-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]peroxy]-20-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)C1(OOC2(C(=O)COC(C)=O)C(C)CC3C4C=C(C)C5=Cc6c(cnn6-c6ccccc6)CC5(C)C4C(O)CC32C)C(C)CC2C3C=C(C)C4=Cc5c(cnn5-c5ccccc5)CC4(C)C3C(O)CC21C.

What is the InChIKey of [2-[17-[[17-(2-acetyloxyacetyl)-20-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]peroxy]-20-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]-2-oxoethyl] acetate?

The InChIKey is AFAYUGWIXWGHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H74N4O10/c1-35-21-45-49-23-37(3)63(55(73)33-75-39(5)69,61(49,9)29-53(71)57(45)59(7)27-41-31-65-67(51(41)25-47(35)59)43-17-13-11-14-18-43)77-78-64(56(74)34-76-40(6)70)38(4)24-50-46-22-36(2)48-26-52-42(32-66-68(52)44-19-15-12-16-20-44)28-60(48,8)58(46)54(72)30-62(50,64)10/h11-22,25-26,31-32,37-38,45-46,49-50,53-54,57-58,71-72H,23-24,27-30,33-34H2,1-10H3.

What are the key properties of [2-[17-[[17-(2-acetyloxyacetyl)-20-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]peroxy]-20-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]-2-oxoethyl] acetate?

[2-[17-[[17-(2-acetyloxyacetyl)-20-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]peroxy]-20-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]-2-oxoethyl] acetate has a molecular weight of 1059.31 g/mol, XLogP of 9.58, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[17-[[17-(2-acetyloxyacetyl)-20-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]peroxy]-20-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 155573642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).