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

C57H76N2O11 — CID 162833128

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)-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
SMILESCC(C)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
InChIInChI=1S/C57H76N2O11/c1-32(2)15-20-54(4)48-47(63)49(64)56(37-12-8-11-34(24-37)23-33-9-6-5-7-10-33)44(55(48)30-67-46(62)27-45(55)69-54)16-19-53(3)50(68-52(65)51-57(53,56)70-51)39-18-22-66-43(39)26-40(42(61)29-60)35-13-14-38-36(25-35)17-21-59-31-58-28-41(38)59/h5-7,9-10,17-18,21-22,32,34-38,40-42,44-45,48-51,58,60-61,64H,8,11-16,19-20,23-31H2,1-4H3
InChIKeyDNRHMVAGHQSDCD-UHFFFAOYSA-N
MW965.24 g/mol
LogP6.86
Rot. Bonds12

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)-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-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)-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (PubChem CID 162833128) has the molecular formula C57H76N2O11 and a molecular weight of 965.24 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)-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-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)-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
PubChem CID162833128
Molecular FormulaC57H76N2O11
Molecular Weight965.24 g/mol
Exact Mass964.54
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)-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
SMILESCC(C)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
InChIInChI=1S/C57H76N2O11/c1-32(2)15-20-54(4)48-47(63)49(64)56(37-12-8-11-34(24-37)23-33-9-6-5-7-10-33)44(55(48)30-67-46(62)27-45(55)69-54)16-19-53(3)50(68-52(65)51-57(53,56)70-51)39-18-22-66-43(39)26-40(42(61)29-60)35-13-14-38-36(25-35)17-21-59-31-58-28-41(38)59/h5-7,9-10,17-18,21-22,32,34-38,40-42,44-45,48-51,58,60-61,64H,8,11-16,19-20,23-31H2,1-4H3
InChIKeyDNRHMVAGHQSDCD-UHFFFAOYSA-N
XLogP6.86
TPSA180.53 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.24
LogP ≤ 56.86
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)-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-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)-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-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)-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (CID 162833128) 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)-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-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)-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-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)-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione is CC(C)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.
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)-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?
The InChIKey is DNRHMVAGHQSDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H76N2O11/c1-32(2)15-20-54(4)48-47(63)49(64)56(37-12-8-11-34(24-37)23-33-9-6-5-7-10-33)44(55(48)30-67-46(62)27-45(55)69-54)16-19-53(3)50(68-52(65)51-57(53,56)70-51)39-18-22-66-43(39)26-40(42(61)29-60)35-13-14-38-36(25-35)17-21-59-31-58-28-41(38)59/h5-7,9-10,17-18,21-22,32,34-38,40-42,44-45,48-51,58,60-61,64H,8,11-16,19-20,23-31H2,1-4H3.
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)-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-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)-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-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 965.24 g/mol, XLogP of 6.86, 12 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)-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-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 162833128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).