24'-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]-12'-benzyl-8'-hydroxy-5,32'-dimethylspiro[2,3,4,4a,5,8a-hexahydro-1H-naphthalene-6,45'-3,23,27,30,50-pentaoxahexadecacyclo[36.13.2.15,9.01,36.05,51.06,49.09,31.010,15.018,26.021,25.026,32.029,31.036,40.042,51.044,49.034,54]tetrapentaconta-21,24,42,46,52-pentaen-16-yne]-2',7',28'-trione

C82H94N2O11 — CID 162839514

About 24'-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]-12'-benzyl-8'-hydroxy-5,32'-dimethylspiro[2,3,4,4a,5,8a-hexahydro-1H-naphthalene-6,45'-3,23,27,30,50-pentaoxahexadecacyclo[36.13.2.15,9.01,36.05,51.06,49.09,31.010,15.018,26.021,25.026,32.029,31.036,40.042,51.044,49.034,54]tetrapentaconta-21,24,42,46,52-pentaen-16-yne]-2',7',28'-trione

24'-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]-12'-benzyl-8'-hydroxy-5,32'-dimethylspiro[2,3,4,4a,5,8a-hexahydro-1H-naphthalene-6,45'-3,23,27,30,50-pentaoxahexadecacyclo[36.13.2.15,9.01,36.05,51.06,49.09,31.010,15.018,26.021,25.026,32.029,31.036,40.042,51.044,49.034,54]tetrapentaconta-21,24,42,46,52-pentaen-16-yne]-2',7',28'-trione (PubChem CID 162839514) has the molecular formula C82H94N2O11 and a molecular weight of 1283.66 g/mol. Its IUPAC name is 24'-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]-12'-benzyl-8'-hydroxy-5,32'-dimethylspiro[2,3,4,4a,5,8a-hexahydro-1H-naphthalene-6,45'-3,23,27,30,50-pentaoxahexadecacyclo[36.13.2.15,9.01,36.05,51.06,49.09,31.010,15.018,26.021,25.026,32.029,31.036,40.042,51.044,49.034,54]tetrapentaconta-21,24,42,46,52-pentaen-16-yne]-2',7',28'-trione.

Molecular Properties

• Compound Name: 24'-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]-12'-benzyl-8'-hydroxy-5,32'-dimethylspiro[2,3,4,4a,5,8a-hexahydro-1H-naphthalene-6,45'-3,23,27,30,50-pentaoxahexadecacyclo[36.13.2.15,9.01,36.05,51.06,49.09,31.010,15.018,26.021,25.026,32.029,31.036,40.042,51.044,49.034,54]tetrapentaconta-21,24,42,46,52-pentaen-16-yne]-2',7',28'-trione
• PubChem CID: 162839514
• Molecular Formula: C82H94N2O11
• Molecular Weight: 1283.66 g/mol
• Exact Mass: 1282.69
• IUPAC Name: 24'-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]-12'-benzyl-8'-hydroxy-5,32'-dimethylspiro[2,3,4,4a,5,8a-hexahydro-1H-naphthalene-6,45'-3,23,27,30,50-pentaoxahexadecacyclo[36.13.2.15,9.01,36.05,51.06,49.09,31.010,15.018,26.021,25.026,32.029,31.036,40.042,51.044,49.034,54]tetrapentaconta-21,24,42,46,52-pentaen-16-yne]-2',7',28'-trione
• SMILES: CC1C2CCCCC2C=CC12C=CCC13OC45C(=CC21)CC1CC2C=CC46C(=O)OCC54C3C(=O)C(O)C35C7CC(Cc8ccccc8)CCC7C#CC7CCc8coc(CC(C(O)CO)C9CCC%10C(C=CN%11CNCC%10%11)C9)c8C78OC(=O)C7OC73C8(C)CC(CC16C2)C45
• InChI: InChI=1S/C82H94N2O11/c1-44-57-12-7-6-11-48(57)22-26-74(44)24-8-25-77-64(74)34-56-33-55-30-47-21-27-78-72(90)92-42-76(81(56,78)95-77)67-53(38-75(55,78)36-47)37-73(2)80-54(19-16-52-41-91-63(65(52)80)35-59(62(86)40-85)50-17-20-58-51(32-50)23-28-84-43-83-39-61(58)84)18-15-49-14-13-46(29-45-9-4-3-5-10-45)31-60(49)79(67,69(88)66(87)68(76)77)82(73)70(93-82)71(89)94-80/h3-5,8-10,21-24,26-28,34,41,44,46-51,53-55,57-62,64,67-70,83,85-86,88H,6-7,11-14,16-17,19-20,25,29-33,35-40,42-43H2,1-2H3
• InChIKey: KFTKFVQPUXEYJL-UHFFFAOYSA-N
• XLogP: 10.46
• TPSA: 180.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1283.66
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24'-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]-12'-benzyl-8'-hydroxy-5,32'-dimethylspiro[2,3,4,4a,5,8a-hexahydro-1H-naphthalene-6,45'-3,23,27,30,50-pentaoxahexadecacyclo[36.13.2.15,9.01,36.05,51.06,49.09,31.010,15.018,26.021,25.026,32.029,31.036,40.042,51.044,49.034,54]tetrapentaconta-21,24,42,46,52-pentaen-16-yne]-2',7',28'-trione?

The IUPAC name of 24'-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]-12'-benzyl-8'-hydroxy-5,32'-dimethylspiro[2,3,4,4a,5,8a-hexahydro-1H-naphthalene-6,45'-3,23,27,30,50-pentaoxahexadecacyclo[36.13.2.15,9.01,36.05,51.06,49.09,31.010,15.018,26.021,25.026,32.029,31.036,40.042,51.044,49.034,54]tetrapentaconta-21,24,42,46,52-pentaen-16-yne]-2',7',28'-trione (CID 162839514) is 24'-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]-12'-benzyl-8'-hydroxy-5,32'-dimethylspiro[2,3,4,4a,5,8a-hexahydro-1H-naphthalene-6,45'-3,23,27,30,50-pentaoxahexadecacyclo[36.13.2.15,9.01,36.05,51.06,49.09,31.010,15.018,26.021,25.026,32.029,31.036,40.042,51.044,49.034,54]tetrapentaconta-21,24,42,46,52-pentaen-16-yne]-2',7',28'-trione.

What is the SMILES notation for 24'-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]-12'-benzyl-8'-hydroxy-5,32'-dimethylspiro[2,3,4,4a,5,8a-hexahydro-1H-naphthalene-6,45'-3,23,27,30,50-pentaoxahexadecacyclo[36.13.2.15,9.01,36.05,51.06,49.09,31.010,15.018,26.021,25.026,32.029,31.036,40.042,51.044,49.034,54]tetrapentaconta-21,24,42,46,52-pentaen-16-yne]-2',7',28'-trione?

The canonical SMILES for 24'-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]-12'-benzyl-8'-hydroxy-5,32'-dimethylspiro[2,3,4,4a,5,8a-hexahydro-1H-naphthalene-6,45'-3,23,27,30,50-pentaoxahexadecacyclo[36.13.2.15,9.01,36.05,51.06,49.09,31.010,15.018,26.021,25.026,32.029,31.036,40.042,51.044,49.034,54]tetrapentaconta-21,24,42,46,52-pentaen-16-yne]-2',7',28'-trione is CC1C2CCCCC2C=CC12C=CCC13OC45C(=CC21)CC1CC2C=CC46C(=O)OCC54C3C(=O)C(O)C35C7CC(Cc8ccccc8)CCC7C#CC7CCc8coc(CC(C(O)CO)C9CCC%10C(C=CN%11CNCC%10%11)C9)c8C78OC(=O)C7OC73C8(C)CC(CC16C2)C45.

What is the InChIKey of 24'-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]-12'-benzyl-8'-hydroxy-5,32'-dimethylspiro[2,3,4,4a,5,8a-hexahydro-1H-naphthalene-6,45'-3,23,27,30,50-pentaoxahexadecacyclo[36.13.2.15,9.01,36.05,51.06,49.09,31.010,15.018,26.021,25.026,32.029,31.036,40.042,51.044,49.034,54]tetrapentaconta-21,24,42,46,52-pentaen-16-yne]-2',7',28'-trione?

The InChIKey is KFTKFVQPUXEYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H94N2O11/c1-44-57-12-7-6-11-48(57)22-26-74(44)24-8-25-77-64(74)34-56-33-55-30-47-21-27-78-72(90)92-42-76(81(56,78)95-77)67-53(38-75(55,78)36-47)37-73(2)80-54(19-16-52-41-91-63(65(52)80)35-59(62(86)40-85)50-17-20-58-51(32-50)23-28-84-43-83-39-61(58)84)18-15-49-14-13-46(29-45-9-4-3-5-10-45)31-60(49)79(67,69(88)66(87)68(76)77)82(73)70(93-82)71(89)94-80/h3-5,8-10,21-24,26-28,34,41,44,46-51,53-55,57-62,64,67-70,83,85-86,88H,6-7,11-14,16-17,19-20,25,29-33,35-40,42-43H2,1-2H3.

What are the key properties of 24'-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]-12'-benzyl-8'-hydroxy-5,32'-dimethylspiro[2,3,4,4a,5,8a-hexahydro-1H-naphthalene-6,45'-3,23,27,30,50-pentaoxahexadecacyclo[36.13.2.15,9.01,36.05,51.06,49.09,31.010,15.018,26.021,25.026,32.029,31.036,40.042,51.044,49.034,54]tetrapentaconta-21,24,42,46,52-pentaen-16-yne]-2',7',28'-trione?

24'-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]-12'-benzyl-8'-hydroxy-5,32'-dimethylspiro[2,3,4,4a,5,8a-hexahydro-1H-naphthalene-6,45'-3,23,27,30,50-pentaoxahexadecacyclo[36.13.2.15,9.01,36.05,51.06,49.09,31.010,15.018,26.021,25.026,32.029,31.036,40.042,51.044,49.034,54]tetrapentaconta-21,24,42,46,52-pentaen-16-yne]-2',7',28'-trione has a molecular weight of 1283.66 g/mol, XLogP of 10.46, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 24'-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]-12'-benzyl-8'-hydroxy-5,32'-dimethylspiro[2,3,4,4a,5,8a-hexahydro-1H-naphthalene-6,45'-3,23,27,30,50-pentaoxahexadecacyclo[36.13.2.15,9.01,36.05,51.06,49.09,31.010,15.018,26.021,25.026,32.029,31.036,40.042,51.044,49.034,54]tetrapentaconta-21,24,42,46,52-pentaen-16-yne]-2',7',28'-trione is sourced from PubChem (CID 162839514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).