10-[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]-16-(3-benzylcyclohexyl)-17-hydroxy-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione

C63H80N2O11 — CID 163082253

IUPAC10-[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]-16-(3-benzylcyclohexyl)-17-hydroxy-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione
SMILESCC1(C)OC23C=CC4CCCC45CCC2(C5)C(=O)OCC32C1C(=O)C(O)C1(C3CCCC(Cc4ccccc4)C3)C2CCC2(C)C(c3ccoc3CC(C(O)CO)C3CCC4C(C=CN5CNCC45)C3)OC(=O)C3OC321
InChIInChI=1S/C63H80N2O11/c1-56(2)50-49(68)51(69)62(41-12-7-11-37(28-41)27-36-9-5-4-6-10-36)48(60(50)34-73-55(71)59-24-23-58(33-59)20-8-13-40(58)16-22-61(59,60)76-56)17-21-57(3)52(74-54(70)53-63(57,62)75-53)43-19-26-72-47(43)30-44(46(67)32-66)38-14-15-42-39(29-38)18-25-65-35-64-31-45(42)65/h4-6,9-10,16,18-19,22,25-26,37-42,44-46,48,50-53,64,66-67,69H,7-8,11-15,17,20-21,23-24,27-35H2,1-3H3
InChIKeyCIDVLPJEQNYQKY-UHFFFAOYSA-N
MW1041.34 g/mol
LogP7.95
Rot. Bonds9

About 10-[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]-16-(3-benzylcyclohexyl)-17-hydroxy-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione

10-[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]-16-(3-benzylcyclohexyl)-17-hydroxy-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione (PubChem CID 163082253) has the molecular formula C63H80N2O11 and a molecular weight of 1041.34 g/mol. Its IUPAC name is 10-[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]-16-(3-benzylcyclohexyl)-17-hydroxy-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione.

Molecular Properties

Compound Name10-[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]-16-(3-benzylcyclohexyl)-17-hydroxy-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione
PubChem CID163082253
Molecular FormulaC63H80N2O11
Molecular Weight1041.34 g/mol
Exact Mass1040.58
IUPAC Name10-[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]-16-(3-benzylcyclohexyl)-17-hydroxy-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione
SMILESCC1(C)OC23C=CC4CCCC45CCC2(C5)C(=O)OCC32C1C(=O)C(O)C1(C3CCCC(Cc4ccccc4)C3)C2CCC2(C)C(c3ccoc3CC(C(O)CO)C3CCC4C(C=CN5CNCC45)C3)OC(=O)C3OC321
InChIInChI=1S/C63H80N2O11/c1-56(2)50-49(68)51(69)62(41-12-7-11-37(28-41)27-36-9-5-4-6-10-36)48(60(50)34-73-55(71)59-24-23-58(33-59)20-8-13-40(58)16-22-61(59,60)76-56)17-21-57(3)52(74-54(70)53-63(57,62)75-53)43-19-26-72-47(43)30-44(46(67)32-66)38-14-15-42-39(29-38)18-25-65-35-64-31-45(42)65/h4-6,9-10,16,18-19,22,25-26,37-42,44-46,48,50-53,64,66-67,69H,7-8,11-15,17,20-21,23-24,27-35H2,1-3H3
InChIKeyCIDVLPJEQNYQKY-UHFFFAOYSA-N
XLogP7.95
TPSA180.53 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.34
LogP ≤ 57.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 10-[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]-16-(3-benzylcyclohexyl)-17-hydroxy-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[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]-16-(3-benzylcyclohexyl)-17-hydroxy-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione?
The IUPAC name of 10-[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]-16-(3-benzylcyclohexyl)-17-hydroxy-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione (CID 163082253) is 10-[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]-16-(3-benzylcyclohexyl)-17-hydroxy-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione.
What is the SMILES notation for 10-[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]-16-(3-benzylcyclohexyl)-17-hydroxy-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione?
The canonical SMILES for 10-[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]-16-(3-benzylcyclohexyl)-17-hydroxy-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione is CC1(C)OC23C=CC4CCCC45CCC2(C5)C(=O)OCC32C1C(=O)C(O)C1(C3CCCC(Cc4ccccc4)C3)C2CCC2(C)C(c3ccoc3CC(C(O)CO)C3CCC4C(C=CN5CNCC45)C3)OC(=O)C3OC321.
What is the InChIKey of 10-[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]-16-(3-benzylcyclohexyl)-17-hydroxy-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione?
The InChIKey is CIDVLPJEQNYQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H80N2O11/c1-56(2)50-49(68)51(69)62(41-12-7-11-37(28-41)27-36-9-5-4-6-10-36)48(60(50)34-73-55(71)59-24-23-58(33-59)20-8-13-40(58)16-22-61(59,60)76-56)17-21-57(3)52(74-54(70)53-63(57,62)75-53)43-19-26-72-47(43)30-44(46(67)32-66)38-14-15-42-39(29-38)18-25-65-35-64-31-45(42)65/h4-6,9-10,16,18-19,22,25-26,37-42,44-46,48,50-53,64,66-67,69H,7-8,11-15,17,20-21,23-24,27-35H2,1-3H3.
What are the key properties of 10-[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]-16-(3-benzylcyclohexyl)-17-hydroxy-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione?
10-[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]-16-(3-benzylcyclohexyl)-17-hydroxy-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione has a molecular weight of 1041.34 g/mol, XLogP of 7.95, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[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]-16-(3-benzylcyclohexyl)-17-hydroxy-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione is sourced from PubChem (CID 163082253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).