19-[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]-13-(3-benzylcyclohexyl)-9-(3-cyclopentylbutyl)-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione

C61H82N2O11 — CID 162823824

IUPAC19-[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]-13-(3-benzylcyclohexyl)-9-(3-cyclopentylbutyl)-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
SMILESCC(CCC1(C)OC2CC(=O)OCC23C1C(=O)C(O)C1(C2CCCC(Cc4ccccc4)C2)C3CCC2(C)C(c3ccoc3CC(C(O)CO)C3CCC4C(C=CN5CNCC45)C3)OC(=O)C3OC321)C1CCCC1
InChIInChI=1S/C61H82N2O11/c1-35(38-13-7-8-14-38)18-23-58(3)52-51(67)53(68)60(41-15-9-12-37(27-41)26-36-10-5-4-6-11-36)48(59(52)33-71-50(66)30-49(59)73-58)19-22-57(2)54(72-56(69)55-61(57,60)74-55)43-21-25-70-47(43)29-44(46(65)32-64)39-16-17-42-40(28-39)20-24-63-34-62-31-45(42)63/h4-6,10-11,20-21,24-25,35,37-42,44-46,48-49,52-55,62,64-65,68H,7-9,12-19,22-23,26-34H2,1-3H3
InChIKeyBVVKJVQHTZQKGT-UHFFFAOYSA-N
MW1019.33 g/mol
LogP8.03
Rot. Bonds13

About 19-[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]-13-(3-benzylcyclohexyl)-9-(3-cyclopentylbutyl)-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione

19-[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]-13-(3-benzylcyclohexyl)-9-(3-cyclopentylbutyl)-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (PubChem CID 162823824) has the molecular formula C61H82N2O11 and a molecular weight of 1019.33 g/mol. Its IUPAC name is 19-[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]-13-(3-benzylcyclohexyl)-9-(3-cyclopentylbutyl)-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione.

Molecular Properties

Compound Name19-[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]-13-(3-benzylcyclohexyl)-9-(3-cyclopentylbutyl)-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
PubChem CID162823824
Molecular FormulaC61H82N2O11
Molecular Weight1019.33 g/mol
Exact Mass1018.59
IUPAC Name19-[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]-13-(3-benzylcyclohexyl)-9-(3-cyclopentylbutyl)-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
SMILESCC(CCC1(C)OC2CC(=O)OCC23C1C(=O)C(O)C1(C2CCCC(Cc4ccccc4)C2)C3CCC2(C)C(c3ccoc3CC(C(O)CO)C3CCC4C(C=CN5CNCC45)C3)OC(=O)C3OC321)C1CCCC1
InChIInChI=1S/C61H82N2O11/c1-35(38-13-7-8-14-38)18-23-58(3)52-51(67)53(68)60(41-15-9-12-37(27-41)26-36-10-5-4-6-11-36)48(59(52)33-71-50(66)30-49(59)73-58)19-22-57(2)54(72-56(69)55-61(57,60)74-55)43-21-25-70-47(43)29-44(46(65)32-64)39-16-17-42-40(28-39)20-24-63-34-62-31-45(42)63/h4-6,10-11,20-21,24-25,35,37-42,44-46,48-49,52-55,62,64-65,68H,7-9,12-19,22-23,26-34H2,1-3H3
InChIKeyBVVKJVQHTZQKGT-UHFFFAOYSA-N
XLogP8.03
TPSA180.53 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.33
LogP ≤ 58.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 19-[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]-13-(3-benzylcyclohexyl)-9-(3-cyclopentylbutyl)-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 19-[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]-13-(3-benzylcyclohexyl)-9-(3-cyclopentylbutyl)-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?
The IUPAC name of 19-[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]-13-(3-benzylcyclohexyl)-9-(3-cyclopentylbutyl)-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (CID 162823824) is 19-[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]-13-(3-benzylcyclohexyl)-9-(3-cyclopentylbutyl)-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione.
What is the SMILES notation for 19-[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]-13-(3-benzylcyclohexyl)-9-(3-cyclopentylbutyl)-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?
The canonical SMILES for 19-[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]-13-(3-benzylcyclohexyl)-9-(3-cyclopentylbutyl)-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione is CC(CCC1(C)OC2CC(=O)OCC23C1C(=O)C(O)C1(C2CCCC(Cc4ccccc4)C2)C3CCC2(C)C(c3ccoc3CC(C(O)CO)C3CCC4C(C=CN5CNCC45)C3)OC(=O)C3OC321)C1CCCC1.
What is the InChIKey of 19-[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]-13-(3-benzylcyclohexyl)-9-(3-cyclopentylbutyl)-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?
The InChIKey is BVVKJVQHTZQKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H82N2O11/c1-35(38-13-7-8-14-38)18-23-58(3)52-51(67)53(68)60(41-15-9-12-37(27-41)26-36-10-5-4-6-11-36)48(59(52)33-71-50(66)30-49(59)73-58)19-22-57(2)54(72-56(69)55-61(57,60)74-55)43-21-25-70-47(43)29-44(46(65)32-64)39-16-17-42-40(28-39)20-24-63-34-62-31-45(42)63/h4-6,10-11,20-21,24-25,35,37-42,44-46,48-49,52-55,62,64-65,68H,7-9,12-19,22-23,26-34H2,1-3H3.
What are the key properties of 19-[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]-13-(3-benzylcyclohexyl)-9-(3-cyclopentylbutyl)-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?
19-[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]-13-(3-benzylcyclohexyl)-9-(3-cyclopentylbutyl)-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione has a molecular weight of 1019.33 g/mol, XLogP of 8.03, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[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]-13-(3-benzylcyclohexyl)-9-(3-cyclopentylbutyl)-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione is sourced from PubChem (CID 162823824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).