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-cyclohexylbutyl)-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

C62H84N2O11 — CID 162823843

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-cyclohexylbutyl)-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)C1CCCCC1
InChIInChI=1S/C62H84N2O11/c1-36(39-14-8-5-9-15-39)19-24-59(3)53-52(68)54(69)61(42-16-10-13-38(28-42)27-37-11-6-4-7-12-37)49(60(53)34-72-51(67)31-50(60)74-59)20-23-58(2)55(73-57(70)56-62(58,61)75-56)44-22-26-71-48(44)30-45(47(66)33-65)40-17-18-43-41(29-40)21-25-64-35-63-32-46(43)64/h4,6-7,11-12,21-22,25-26,36,38-43,45-47,49-50,53-56,63,65-66,69H,5,8-10,13-20,23-24,27-35H2,1-3H3
InChIKeyGNGMDWWAXDYMBA-UHFFFAOYSA-N
MW1033.36 g/mol
LogP8.42
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-cyclohexylbutyl)-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-cyclohexylbutyl)-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 162823843) has the molecular formula C62H84N2O11 and a molecular weight of 1033.36 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-cyclohexylbutyl)-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-cyclohexylbutyl)-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 CID162823843
Molecular FormulaC62H84N2O11
Molecular Weight1033.36 g/mol
Exact Mass1032.61
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-cyclohexylbutyl)-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)C1CCCCC1
InChIInChI=1S/C62H84N2O11/c1-36(39-14-8-5-9-15-39)19-24-59(3)53-52(68)54(69)61(42-16-10-13-38(28-42)27-37-11-6-4-7-12-37)49(60(53)34-72-51(67)31-50(60)74-59)20-23-58(2)55(73-57(70)56-62(58,61)75-56)44-22-26-71-48(44)30-45(47(66)33-65)40-17-18-43-41(29-40)21-25-64-35-63-32-46(43)64/h4,6-7,11-12,21-22,25-26,36,38-43,45-47,49-50,53-56,63,65-66,69H,5,8-10,13-20,23-24,27-35H2,1-3H3
InChIKeyGNGMDWWAXDYMBA-UHFFFAOYSA-N
XLogP8.42
TPSA180.53 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.36
LogP ≤ 58.42
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-cyclohexylbutyl)-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

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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-cyclohexylbutyl)-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-cyclohexylbutyl)-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 162823843) 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-cyclohexylbutyl)-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-cyclohexylbutyl)-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-cyclohexylbutyl)-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)C1CCCCC1.
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-cyclohexylbutyl)-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 GNGMDWWAXDYMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H84N2O11/c1-36(39-14-8-5-9-15-39)19-24-59(3)53-52(68)54(69)61(42-16-10-13-38(28-42)27-37-11-6-4-7-12-37)49(60(53)34-72-51(67)31-50(60)74-59)20-23-58(2)55(73-57(70)56-62(58,61)75-56)44-22-26-71-48(44)30-45(47(66)33-65)40-17-18-43-41(29-40)21-25-64-35-63-32-46(43)64/h4,6-7,11-12,21-22,25-26,36,38-43,45-47,49-50,53-56,63,65-66,69H,5,8-10,13-20,23-24,27-35H2,1-3H3.
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-cyclohexylbutyl)-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-cyclohexylbutyl)-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 1033.36 g/mol, XLogP of 8.42, 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-cyclohexylbutyl)-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 162823843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).