(1R,5S,6R,8S,9S,13R,17S,19R,21S,22R,25S,27R,28S,29S,31S,32R)-22-[2-[(2S,3S)-2-[(6aS,8R,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-28-[(1S,3S)-3-benzylcyclohexyl]-29-hydroxy-8,21-dimethyl-9-(2-methylpropyl)-3,7,23,26-tetraoxadecacyclo[17.12.1.01,6.05,17.06,11.08,31.013,17.021,27.025,27.028,32]dotriacont-10-ene-4,24,30-trione

C66H84N2O11 — CID 162831439

IUPAC(1R,5S,6R,8S,9S,13R,17S,19R,21S,22R,25S,27R,28S,29S,31S,32R)-22-[2-[(2S,3S)-2-[(6aS,8R,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-28-[(1S,3S)-3-benzylcyclohexyl]-29-hydroxy-8,21-dimethyl-9-(2-methylpropyl)-3,7,23,26-tetraoxadecacyclo[17.12.1.01,6.05,17.06,11.08,31.013,17.021,27.025,27.028,32]dotriacont-10-ene-4,24,30-trione
SMILESCC(C)C[C@H]1C=C2C[C@H]3CCC[C@]34C[C@@H]3C[C@@]5(C)[C@H](c6ccoc6C[C@@H]([C@@H]6CC[C@H]7[C@H](C=CN8CNC[C@@H]78)C6)[C@H](O)CO)OC(=O)[C@H]6O[C@]65[C@]5([C@H]6CCC[C@H](Cc7ccccc7)C6)[C@H](O)C(=O)[C@@H]6[C@@]1(C)O[C@]21[C@H]4C(=O)OC[C@@]61[C@@H]35
InChIInChI=1S/C66H84N2O11/c1-35(2)22-43-27-44-26-41-14-9-19-62(41)30-40-29-60(3)56(46-18-21-75-50(46)28-47(49(70)32-69)38-15-16-45-39(25-38)17-20-68-34-67-31-48(45)68)77-59(74)57-66(60,78-57)64(42-13-8-12-37(24-42)23-36-10-6-5-7-11-36)52(40)63-33-76-58(73)54(62)65(44,63)79-61(43,4)53(63)51(71)55(64)72/h5-7,10-11,17-18,20-21,27,35,37-43,45,47-49,52-57,67,69-70,72H,8-9,12-16,19,22-26,28-34H2,1-4H3/t37-,38-,39-,40+,41-,42+,43+,45+,47+,48+,49-,52-,53-,54+,55-,56+,57-,60+,61+,62+,63-,64+,65+,66-/m1/s1
InChIKeyXVIBNPGXFXLUBE-MIAMOAMTSA-N
MW1081.40 g/mol
LogP8.44
Rot. Bonds11

About (1R,5S,6R,8S,9S,13R,17S,19R,21S,22R,25S,27R,28S,29S,31S,32R)-22-[2-[(2S,3S)-2-[(6aS,8R,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-28-[(1S,3S)-3-benzylcyclohexyl]-29-hydroxy-8,21-dimethyl-9-(2-methylpropyl)-3,7,23,26-tetraoxadecacyclo[17.12.1.01,6.05,17.06,11.08,31.013,17.021,27.025,27.028,32]dotriacont-10-ene-4,24,30-trione

(1R,5S,6R,8S,9S,13R,17S,19R,21S,22R,25S,27R,28S,29S,31S,32R)-22-[2-[(2S,3S)-2-[(6aS,8R,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-28-[(1S,3S)-3-benzylcyclohexyl]-29-hydroxy-8,21-dimethyl-9-(2-methylpropyl)-3,7,23,26-tetraoxadecacyclo[17.12.1.01,6.05,17.06,11.08,31.013,17.021,27.025,27.028,32]dotriacont-10-ene-4,24,30-trione (PubChem CID 162831439) has the molecular formula C66H84N2O11 and a molecular weight of 1081.40 g/mol. Its IUPAC name is (1R,5S,6R,8S,9S,13R,17S,19R,21S,22R,25S,27R,28S,29S,31S,32R)-22-[2-[(2S,3S)-2-[(6aS,8R,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-28-[(1S,3S)-3-benzylcyclohexyl]-29-hydroxy-8,21-dimethyl-9-(2-methylpropyl)-3,7,23,26-tetraoxadecacyclo[17.12.1.01,6.05,17.06,11.08,31.013,17.021,27.025,27.028,32]dotriacont-10-ene-4,24,30-trione.

Molecular Properties

Compound Name(1R,5S,6R,8S,9S,13R,17S,19R,21S,22R,25S,27R,28S,29S,31S,32R)-22-[2-[(2S,3S)-2-[(6aS,8R,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-28-[(1S,3S)-3-benzylcyclohexyl]-29-hydroxy-8,21-dimethyl-9-(2-methylpropyl)-3,7,23,26-tetraoxadecacyclo[17.12.1.01,6.05,17.06,11.08,31.013,17.021,27.025,27.028,32]dotriacont-10-ene-4,24,30-trione
PubChem CID162831439
Molecular FormulaC66H84N2O11
Molecular Weight1081.40 g/mol
Exact Mass1080.61
IUPAC Name(1R,5S,6R,8S,9S,13R,17S,19R,21S,22R,25S,27R,28S,29S,31S,32R)-22-[2-[(2S,3S)-2-[(6aS,8R,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-28-[(1S,3S)-3-benzylcyclohexyl]-29-hydroxy-8,21-dimethyl-9-(2-methylpropyl)-3,7,23,26-tetraoxadecacyclo[17.12.1.01,6.05,17.06,11.08,31.013,17.021,27.025,27.028,32]dotriacont-10-ene-4,24,30-trione
SMILESCC(C)C[C@H]1C=C2C[C@H]3CCC[C@]34C[C@@H]3C[C@@]5(C)[C@H](c6ccoc6C[C@@H]([C@@H]6CC[C@H]7[C@H](C=CN8CNC[C@@H]78)C6)[C@H](O)CO)OC(=O)[C@H]6O[C@]65[C@]5([C@H]6CCC[C@H](Cc7ccccc7)C6)[C@H](O)C(=O)[C@@H]6[C@@]1(C)O[C@]21[C@H]4C(=O)OC[C@@]61[C@@H]35
InChIInChI=1S/C66H84N2O11/c1-35(2)22-43-27-44-26-41-14-9-19-62(41)30-40-29-60(3)56(46-18-21-75-50(46)28-47(49(70)32-69)38-15-16-45-39(25-38)17-20-68-34-67-31-48(45)68)77-59(74)57-66(60,78-57)64(42-13-8-12-37(24-42)23-36-10-6-5-7-11-36)52(40)63-33-76-58(73)54(62)65(44,63)79-61(43,4)53(63)51(71)55(64)72/h5-7,10-11,17-18,20-21,27,35,37-43,45,47-49,52-57,67,69-70,72H,8-9,12-16,19,22-26,28-34H2,1-4H3/t37-,38-,39-,40+,41-,42+,43+,45+,47+,48+,49-,52-,53-,54+,55-,56+,57-,60+,61+,62+,63-,64+,65+,66-/m1/s1
InChIKeyXVIBNPGXFXLUBE-MIAMOAMTSA-N
XLogP8.44
TPSA180.53 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.40
LogP ≤ 58.44
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 (1R,5S,6R,8S,9S,13R,17S,19R,21S,22R,25S,27R,28S,29S,31S,32R)-22-[2-[(2S,3S)-2-[(6aS,8R,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-28-[(1S,3S)-3-benzylcyclohexyl]-29-hydroxy-8,21-dimethyl-9-(2-methylpropyl)-3,7,23,26-tetraoxadecacyclo[17.12.1.01,6.05,17.06,11.08,31.013,17.021,27.025,27.028,32]dotriacont-10-ene-4,24,30-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,8S,9S,13R,17S,19R,21S,22R,25S,27R,28S,29S,31S,32R)-22-[2-[(2S,3S)-2-[(6aS,8R,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-28-[(1S,3S)-3-benzylcyclohexyl]-29-hydroxy-8,21-dimethyl-9-(2-methylpropyl)-3,7,23,26-tetraoxadecacyclo[17.12.1.01,6.05,17.06,11.08,31.013,17.021,27.025,27.028,32]dotriacont-10-ene-4,24,30-trione?
The IUPAC name of (1R,5S,6R,8S,9S,13R,17S,19R,21S,22R,25S,27R,28S,29S,31S,32R)-22-[2-[(2S,3S)-2-[(6aS,8R,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-28-[(1S,3S)-3-benzylcyclohexyl]-29-hydroxy-8,21-dimethyl-9-(2-methylpropyl)-3,7,23,26-tetraoxadecacyclo[17.12.1.01,6.05,17.06,11.08,31.013,17.021,27.025,27.028,32]dotriacont-10-ene-4,24,30-trione (CID 162831439) is (1R,5S,6R,8S,9S,13R,17S,19R,21S,22R,25S,27R,28S,29S,31S,32R)-22-[2-[(2S,3S)-2-[(6aS,8R,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-28-[(1S,3S)-3-benzylcyclohexyl]-29-hydroxy-8,21-dimethyl-9-(2-methylpropyl)-3,7,23,26-tetraoxadecacyclo[17.12.1.01,6.05,17.06,11.08,31.013,17.021,27.025,27.028,32]dotriacont-10-ene-4,24,30-trione.
What is the SMILES notation for (1R,5S,6R,8S,9S,13R,17S,19R,21S,22R,25S,27R,28S,29S,31S,32R)-22-[2-[(2S,3S)-2-[(6aS,8R,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-28-[(1S,3S)-3-benzylcyclohexyl]-29-hydroxy-8,21-dimethyl-9-(2-methylpropyl)-3,7,23,26-tetraoxadecacyclo[17.12.1.01,6.05,17.06,11.08,31.013,17.021,27.025,27.028,32]dotriacont-10-ene-4,24,30-trione?
The canonical SMILES for (1R,5S,6R,8S,9S,13R,17S,19R,21S,22R,25S,27R,28S,29S,31S,32R)-22-[2-[(2S,3S)-2-[(6aS,8R,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-28-[(1S,3S)-3-benzylcyclohexyl]-29-hydroxy-8,21-dimethyl-9-(2-methylpropyl)-3,7,23,26-tetraoxadecacyclo[17.12.1.01,6.05,17.06,11.08,31.013,17.021,27.025,27.028,32]dotriacont-10-ene-4,24,30-trione is CC(C)C[C@H]1C=C2C[C@H]3CCC[C@]34C[C@@H]3C[C@@]5(C)[C@H](c6ccoc6C[C@@H]([C@@H]6CC[C@H]7[C@H](C=CN8CNC[C@@H]78)C6)[C@H](O)CO)OC(=O)[C@H]6O[C@]65[C@]5([C@H]6CCC[C@H](Cc7ccccc7)C6)[C@H](O)C(=O)[C@@H]6[C@@]1(C)O[C@]21[C@H]4C(=O)OC[C@@]61[C@@H]35.
What is the InChIKey of (1R,5S,6R,8S,9S,13R,17S,19R,21S,22R,25S,27R,28S,29S,31S,32R)-22-[2-[(2S,3S)-2-[(6aS,8R,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-28-[(1S,3S)-3-benzylcyclohexyl]-29-hydroxy-8,21-dimethyl-9-(2-methylpropyl)-3,7,23,26-tetraoxadecacyclo[17.12.1.01,6.05,17.06,11.08,31.013,17.021,27.025,27.028,32]dotriacont-10-ene-4,24,30-trione?
The InChIKey is XVIBNPGXFXLUBE-MIAMOAMTSA-N. The full InChI is InChI=1S/C66H84N2O11/c1-35(2)22-43-27-44-26-41-14-9-19-62(41)30-40-29-60(3)56(46-18-21-75-50(46)28-47(49(70)32-69)38-15-16-45-39(25-38)17-20-68-34-67-31-48(45)68)77-59(74)57-66(60,78-57)64(42-13-8-12-37(24-42)23-36-10-6-5-7-11-36)52(40)63-33-76-58(73)54(62)65(44,63)79-61(43,4)53(63)51(71)55(64)72/h5-7,10-11,17-18,20-21,27,35,37-43,45,47-49,52-57,67,69-70,72H,8-9,12-16,19,22-26,28-34H2,1-4H3/t37-,38-,39-,40+,41-,42+,43+,45+,47+,48+,49-,52-,53-,54+,55-,56+,57-,60+,61+,62+,63-,64+,65+,66-/m1/s1.
What are the key properties of (1R,5S,6R,8S,9S,13R,17S,19R,21S,22R,25S,27R,28S,29S,31S,32R)-22-[2-[(2S,3S)-2-[(6aS,8R,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-28-[(1S,3S)-3-benzylcyclohexyl]-29-hydroxy-8,21-dimethyl-9-(2-methylpropyl)-3,7,23,26-tetraoxadecacyclo[17.12.1.01,6.05,17.06,11.08,31.013,17.021,27.025,27.028,32]dotriacont-10-ene-4,24,30-trione?
(1R,5S,6R,8S,9S,13R,17S,19R,21S,22R,25S,27R,28S,29S,31S,32R)-22-[2-[(2S,3S)-2-[(6aS,8R,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-28-[(1S,3S)-3-benzylcyclohexyl]-29-hydroxy-8,21-dimethyl-9-(2-methylpropyl)-3,7,23,26-tetraoxadecacyclo[17.12.1.01,6.05,17.06,11.08,31.013,17.021,27.025,27.028,32]dotriacont-10-ene-4,24,30-trione has a molecular weight of 1081.40 g/mol, XLogP of 8.44, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,8S,9S,13R,17S,19R,21S,22R,25S,27R,28S,29S,31S,32R)-22-[2-[(2S,3S)-2-[(6aS,8R,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-28-[(1S,3S)-3-benzylcyclohexyl]-29-hydroxy-8,21-dimethyl-9-(2-methylpropyl)-3,7,23,26-tetraoxadecacyclo[17.12.1.01,6.05,17.06,11.08,31.013,17.021,27.025,27.028,32]dotriacont-10-ene-4,24,30-trione is sourced from PubChem (CID 162831439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).