34-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-40-(3-benzylcyclohexyl)-41-hydroxy-33-methyl-3,35,38,46-tetraoxahexadecacyclo[25.20.2.25,8.131,40.01,29.02,23.02,44.04,21.04,43.07,20.011,20.012,17.025,29.033,39.037,39.044,50]dopentaconta-8,18,22,48,51-pentaene-36,42,47-trione

C81H94N2O11 — CID 163095522

About 34-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-40-(3-benzylcyclohexyl)-41-hydroxy-33-methyl-3,35,38,46-tetraoxahexadecacyclo[25.20.2.25,8.131,40.01,29.02,23.02,44.04,21.04,43.07,20.011,20.012,17.025,29.033,39.037,39.044,50]dopentaconta-8,18,22,48,51-pentaene-36,42,47-trione

34-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-40-(3-benzylcyclohexyl)-41-hydroxy-33-methyl-3,35,38,46-tetraoxahexadecacyclo[25.20.2.25,8.131,40.01,29.02,23.02,44.04,21.04,43.07,20.011,20.012,17.025,29.033,39.037,39.044,50]dopentaconta-8,18,22,48,51-pentaene-36,42,47-trione (PubChem CID 163095522) has the molecular formula C81H94N2O11 and a molecular weight of 1271.65 g/mol. Its IUPAC name is 34-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-40-(3-benzylcyclohexyl)-41-hydroxy-33-methyl-3,35,38,46-tetraoxahexadecacyclo[25.20.2.25,8.131,40.01,29.02,23.02,44.04,21.04,43.07,20.011,20.012,17.025,29.033,39.037,39.044,50]dopentaconta-8,18,22,48,51-pentaene-36,42,47-trione.

Molecular Properties

• Compound Name: 34-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-40-(3-benzylcyclohexyl)-41-hydroxy-33-methyl-3,35,38,46-tetraoxahexadecacyclo[25.20.2.25,8.131,40.01,29.02,23.02,44.04,21.04,43.07,20.011,20.012,17.025,29.033,39.037,39.044,50]dopentaconta-8,18,22,48,51-pentaene-36,42,47-trione
• PubChem CID: 163095522
• Molecular Formula: C81H94N2O11
• Molecular Weight: 1271.65 g/mol
• Exact Mass: 1270.69
• IUPAC Name: 34-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-40-(3-benzylcyclohexyl)-41-hydroxy-33-methyl-3,35,38,46-tetraoxahexadecacyclo[25.20.2.25,8.131,40.01,29.02,23.02,44.04,21.04,43.07,20.011,20.012,17.025,29.033,39.037,39.044,50]dopentaconta-8,18,22,48,51-pentaene-36,42,47-trione
• SMILES: CC12CC3CC45CC6C=CC47C(=O)OCC48C(C(=O)C(O)C(C9CCCC(Cc%10ccccc%10)C9)(C34)C13OC3C(=O)OC2c1ccoc1CC(C(O)CO)C1CCC2C(C=CN3CNCC23)C1)C12OC87C(=CC1C13C=CC4CCCCC4C1CC=C1C=CC2CC13)CC5C6
• InChI: InChI=1S/C81H94N2O11/c1-73-37-50-38-74-36-45-20-25-77(74)72(89)91-41-76-66(50)78(51-12-7-10-44(29-51)28-43-8-3-2-4-9-43,81(73)70(93-81)71(88)92-69(73)57-23-27-90-63(57)35-58(62(85)40-84)48-15-18-56-49(31-48)22-26-83-42-82-39-61(56)83)68(87)65(86)67(76)79-52-17-14-47-16-19-59-55-13-6-5-11-46(55)21-24-75(59,60(47)33-52)64(79)34-54(32-53(74)30-45)80(76,77)94-79/h2-4,8-9,14,16-17,20-27,34,44-46,48-53,55-56,58-62,64,66-70,82,84-85,87H,5-7,10-13,15,18-19,28-33,35-42H2,1H3
• InChIKey: BAIWRTSDCPQLEJ-UHFFFAOYSA-N
• XLogP: 11.05
• TPSA: 180.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.65
LogP ≤ 5	11.05
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'}

Frequently Asked Questions

What is the IUPAC name of 34-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-40-(3-benzylcyclohexyl)-41-hydroxy-33-methyl-3,35,38,46-tetraoxahexadecacyclo[25.20.2.25,8.131,40.01,29.02,23.02,44.04,21.04,43.07,20.011,20.012,17.025,29.033,39.037,39.044,50]dopentaconta-8,18,22,48,51-pentaene-36,42,47-trione?

The IUPAC name of 34-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-40-(3-benzylcyclohexyl)-41-hydroxy-33-methyl-3,35,38,46-tetraoxahexadecacyclo[25.20.2.25,8.131,40.01,29.02,23.02,44.04,21.04,43.07,20.011,20.012,17.025,29.033,39.037,39.044,50]dopentaconta-8,18,22,48,51-pentaene-36,42,47-trione (CID 163095522) is 34-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-40-(3-benzylcyclohexyl)-41-hydroxy-33-methyl-3,35,38,46-tetraoxahexadecacyclo[25.20.2.25,8.131,40.01,29.02,23.02,44.04,21.04,43.07,20.011,20.012,17.025,29.033,39.037,39.044,50]dopentaconta-8,18,22,48,51-pentaene-36,42,47-trione.

What is the SMILES notation for 34-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-40-(3-benzylcyclohexyl)-41-hydroxy-33-methyl-3,35,38,46-tetraoxahexadecacyclo[25.20.2.25,8.131,40.01,29.02,23.02,44.04,21.04,43.07,20.011,20.012,17.025,29.033,39.037,39.044,50]dopentaconta-8,18,22,48,51-pentaene-36,42,47-trione?

The canonical SMILES for 34-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-40-(3-benzylcyclohexyl)-41-hydroxy-33-methyl-3,35,38,46-tetraoxahexadecacyclo[25.20.2.25,8.131,40.01,29.02,23.02,44.04,21.04,43.07,20.011,20.012,17.025,29.033,39.037,39.044,50]dopentaconta-8,18,22,48,51-pentaene-36,42,47-trione is CC12CC3CC45CC6C=CC47C(=O)OCC48C(C(=O)C(O)C(C9CCCC(Cc%10ccccc%10)C9)(C34)C13OC3C(=O)OC2c1ccoc1CC(C(O)CO)C1CCC2C(C=CN3CNCC23)C1)C12OC87C(=CC1C13C=CC4CCCCC4C1CC=C1C=CC2CC13)CC5C6.

What is the InChIKey of 34-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-40-(3-benzylcyclohexyl)-41-hydroxy-33-methyl-3,35,38,46-tetraoxahexadecacyclo[25.20.2.25,8.131,40.01,29.02,23.02,44.04,21.04,43.07,20.011,20.012,17.025,29.033,39.037,39.044,50]dopentaconta-8,18,22,48,51-pentaene-36,42,47-trione?

The InChIKey is BAIWRTSDCPQLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H94N2O11/c1-73-37-50-38-74-36-45-20-25-77(74)72(89)91-41-76-66(50)78(51-12-7-10-44(29-51)28-43-8-3-2-4-9-43,81(73)70(93-81)71(88)92-69(73)57-23-27-90-63(57)35-58(62(85)40-84)48-15-18-56-49(31-48)22-26-83-42-82-39-61(56)83)68(87)65(86)67(76)79-52-17-14-47-16-19-59-55-13-6-5-11-46(55)21-24-75(59,60(47)33-52)64(79)34-54(32-53(74)30-45)80(76,77)94-79/h2-4,8-9,14,16-17,20-27,34,44-46,48-53,55-56,58-62,64,66-70,82,84-85,87H,5-7,10-13,15,18-19,28-33,35-42H2,1H3.

What are the key properties of 34-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-40-(3-benzylcyclohexyl)-41-hydroxy-33-methyl-3,35,38,46-tetraoxahexadecacyclo[25.20.2.25,8.131,40.01,29.02,23.02,44.04,21.04,43.07,20.011,20.012,17.025,29.033,39.037,39.044,50]dopentaconta-8,18,22,48,51-pentaene-36,42,47-trione?

34-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-40-(3-benzylcyclohexyl)-41-hydroxy-33-methyl-3,35,38,46-tetraoxahexadecacyclo[25.20.2.25,8.131,40.01,29.02,23.02,44.04,21.04,43.07,20.011,20.012,17.025,29.033,39.037,39.044,50]dopentaconta-8,18,22,48,51-pentaene-36,42,47-trione has a molecular weight of 1271.65 g/mol, XLogP of 11.05, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 34-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-40-(3-benzylcyclohexyl)-41-hydroxy-33-methyl-3,35,38,46-tetraoxahexadecacyclo[25.20.2.25,8.131,40.01,29.02,23.02,44.04,21.04,43.07,20.011,20.012,17.025,29.033,39.037,39.044,50]dopentaconta-8,18,22,48,51-pentaene-36,42,47-trione is sourced from PubChem (CID 163095522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).