16-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]-4-benzyl-38-hydroxy-24,35-dimethyl-35-(3-methylbutyl)-15,19,22,30,34-pentaoxadecacyclo[21.15.0.01,27.02,7.010,18.013,17.018,24.021,23.028,33.028,36]octatriaconta-13,16-dien-8-yne-20,31,37-trione

C62H78N2O11 — CID 162947523

About 16-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]-4-benzyl-38-hydroxy-24,35-dimethyl-35-(3-methylbutyl)-15,19,22,30,34-pentaoxadecacyclo[21.15.0.01,27.02,7.010,18.013,17.018,24.021,23.028,33.028,36]octatriaconta-13,16-dien-8-yne-20,31,37-trione

16-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]-4-benzyl-38-hydroxy-24,35-dimethyl-35-(3-methylbutyl)-15,19,22,30,34-pentaoxadecacyclo[21.15.0.01,27.02,7.010,18.013,17.018,24.021,23.028,33.028,36]octatriaconta-13,16-dien-8-yne-20,31,37-trione (PubChem CID 162947523) has the molecular formula C62H78N2O11 and a molecular weight of 1027.31 g/mol. Its IUPAC name is 16-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]-4-benzyl-38-hydroxy-24,35-dimethyl-35-(3-methylbutyl)-15,19,22,30,34-pentaoxadecacyclo[21.15.0.01,27.02,7.010,18.013,17.018,24.021,23.028,33.028,36]octatriaconta-13,16-dien-8-yne-20,31,37-trione.

Molecular Properties

• Compound Name: 16-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]-4-benzyl-38-hydroxy-24,35-dimethyl-35-(3-methylbutyl)-15,19,22,30,34-pentaoxadecacyclo[21.15.0.01,27.02,7.010,18.013,17.018,24.021,23.028,33.028,36]octatriaconta-13,16-dien-8-yne-20,31,37-trione
• PubChem CID: 162947523
• Molecular Formula: C62H78N2O11
• Molecular Weight: 1027.31 g/mol
• Exact Mass: 1026.56
• IUPAC Name: 16-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]-4-benzyl-38-hydroxy-24,35-dimethyl-35-(3-methylbutyl)-15,19,22,30,34-pentaoxadecacyclo[21.15.0.01,27.02,7.010,18.013,17.018,24.021,23.028,33.028,36]octatriaconta-13,16-dien-8-yne-20,31,37-trione
• SMILES: CC(C)CCC1(C)OC2CC(=O)OCC23C1C(=O)C(O)C12C4CC(Cc5ccccc5)CCC4C#CC4CCc5coc(CC(C(O)CO)C6CCC7C(C=CN8CNCC78)C6)c5C45OC(=O)C4OC41C5(C)CCC32
• InChI: InChI=1S/C62H78N2O11/c1-34(2)18-21-57(3)53-52(68)54(69)60-44-25-36(24-35-8-6-5-7-9-35)10-11-37(44)12-15-41-16-13-40-31-71-47(27-43(46(66)30-65)38-14-17-42-39(26-38)20-23-64-33-63-29-45(42)64)51(40)61(41)58(4,62(60)55(74-62)56(70)75-61)22-19-48(60)59(53)32-72-50(67)28-49(59)73-57/h5-9,20,23,31,34,36-39,41-46,48-49,53-55,63,65-66,69H,10-11,13-14,16-19,21-22,24-30,32-33H2,1-4H3
• InChIKey: NMNWLKDGCZDCGP-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 180.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.31
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]-4-benzyl-38-hydroxy-24,35-dimethyl-35-(3-methylbutyl)-15,19,22,30,34-pentaoxadecacyclo[21.15.0.01,27.02,7.010,18.013,17.018,24.021,23.028,33.028,36]octatriaconta-13,16-dien-8-yne-20,31,37-trione?

The IUPAC name of 16-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]-4-benzyl-38-hydroxy-24,35-dimethyl-35-(3-methylbutyl)-15,19,22,30,34-pentaoxadecacyclo[21.15.0.01,27.02,7.010,18.013,17.018,24.021,23.028,33.028,36]octatriaconta-13,16-dien-8-yne-20,31,37-trione (CID 162947523) is 16-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]-4-benzyl-38-hydroxy-24,35-dimethyl-35-(3-methylbutyl)-15,19,22,30,34-pentaoxadecacyclo[21.15.0.01,27.02,7.010,18.013,17.018,24.021,23.028,33.028,36]octatriaconta-13,16-dien-8-yne-20,31,37-trione.

What is the SMILES notation for 16-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]-4-benzyl-38-hydroxy-24,35-dimethyl-35-(3-methylbutyl)-15,19,22,30,34-pentaoxadecacyclo[21.15.0.01,27.02,7.010,18.013,17.018,24.021,23.028,33.028,36]octatriaconta-13,16-dien-8-yne-20,31,37-trione?

The canonical SMILES for 16-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]-4-benzyl-38-hydroxy-24,35-dimethyl-35-(3-methylbutyl)-15,19,22,30,34-pentaoxadecacyclo[21.15.0.01,27.02,7.010,18.013,17.018,24.021,23.028,33.028,36]octatriaconta-13,16-dien-8-yne-20,31,37-trione is CC(C)CCC1(C)OC2CC(=O)OCC23C1C(=O)C(O)C12C4CC(Cc5ccccc5)CCC4C#CC4CCc5coc(CC(C(O)CO)C6CCC7C(C=CN8CNCC78)C6)c5C45OC(=O)C4OC41C5(C)CCC32.

What is the InChIKey of 16-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]-4-benzyl-38-hydroxy-24,35-dimethyl-35-(3-methylbutyl)-15,19,22,30,34-pentaoxadecacyclo[21.15.0.01,27.02,7.010,18.013,17.018,24.021,23.028,33.028,36]octatriaconta-13,16-dien-8-yne-20,31,37-trione?

The InChIKey is NMNWLKDGCZDCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H78N2O11/c1-34(2)18-21-57(3)53-52(68)54(69)60-44-25-36(24-35-8-6-5-7-9-35)10-11-37(44)12-15-41-16-13-40-31-71-47(27-43(46(66)30-65)38-14-17-42-39(26-38)20-23-64-33-63-29-45(42)64)51(40)61(41)58(4,62(60)55(74-62)56(70)75-61)22-19-48(60)59(53)32-72-50(67)28-49(59)73-57/h5-9,20,23,31,34,36-39,41-46,48-49,53-55,63,65-66,69H,10-11,13-14,16-19,21-22,24-30,32-33H2,1-4H3.

What are the key properties of 16-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]-4-benzyl-38-hydroxy-24,35-dimethyl-35-(3-methylbutyl)-15,19,22,30,34-pentaoxadecacyclo[21.15.0.01,27.02,7.010,18.013,17.018,24.021,23.028,33.028,36]octatriaconta-13,16-dien-8-yne-20,31,37-trione?

16-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]-4-benzyl-38-hydroxy-24,35-dimethyl-35-(3-methylbutyl)-15,19,22,30,34-pentaoxadecacyclo[21.15.0.01,27.02,7.010,18.013,17.018,24.021,23.028,33.028,36]octatriaconta-13,16-dien-8-yne-20,31,37-trione has a molecular weight of 1027.31 g/mol, XLogP of 6.82, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]-4-benzyl-38-hydroxy-24,35-dimethyl-35-(3-methylbutyl)-15,19,22,30,34-pentaoxadecacyclo[21.15.0.01,27.02,7.010,18.013,17.018,24.021,23.028,33.028,36]octatriaconta-13,16-dien-8-yne-20,31,37-trione is sourced from PubChem (CID 162947523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).