(1R,5R,6S,8S,9S,10R,12S,15R,16S,18R,20S,22R,24S,28S,31S,36S,37S,39R,42R)-15-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-9-[(1R,3R)-3-benzylcyclohexyl]-8-hydroxy-16-methyl-3,11,14,38-tetraoxatridecacyclo[20.17.2.15,9.01,20.05,39.06,37.010,12.010,16.020,24.026,39.028,37.031,36.018,42]dotetraconta-26,40-diene-2,7,13-trione

C71H86N2O11 — CID 163026842

About (1R,5R,6S,8S,9S,10R,12S,15R,16S,18R,20S,22R,24S,28S,31S,36S,37S,39R,42R)-15-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-9-[(1R,3R)-3-benzylcyclohexyl]-8-hydroxy-16-methyl-3,11,14,38-tetraoxatridecacyclo[20.17.2.15,9.01,20.05,39.06,37.010,12.010,16.020,24.026,39.028,37.031,36.018,42]dotetraconta-26,40-diene-2,7,13-trione

(1R,5R,6S,8S,9S,10R,12S,15R,16S,18R,20S,22R,24S,28S,31S,36S,37S,39R,42R)-15-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-9-[(1R,3R)-3-benzylcyclohexyl]-8-hydroxy-16-methyl-3,11,14,38-tetraoxatridecacyclo[20.17.2.15,9.01,20.05,39.06,37.010,12.010,16.020,24.026,39.028,37.031,36.018,42]dotetraconta-26,40-diene-2,7,13-trione (PubChem CID 163026842) has the molecular formula C71H86N2O11 and a molecular weight of 1143.47 g/mol. Its IUPAC name is (1R,5R,6S,8S,9S,10R,12S,15R,16S,18R,20S,22R,24S,28S,31S,36S,37S,39R,42R)-15-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-9-[(1R,3R)-3-benzylcyclohexyl]-8-hydroxy-16-methyl-3,11,14,38-tetraoxatridecacyclo[20.17.2.15,9.01,20.05,39.06,37.010,12.010,16.020,24.026,39.028,37.031,36.018,42]dotetraconta-26,40-diene-2,7,13-trione.

Molecular Properties

• Compound Name: (1R,5R,6S,8S,9S,10R,12S,15R,16S,18R,20S,22R,24S,28S,31S,36S,37S,39R,42R)-15-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-9-[(1R,3R)-3-benzylcyclohexyl]-8-hydroxy-16-methyl-3,11,14,38-tetraoxatridecacyclo[20.17.2.15,9.01,20.05,39.06,37.010,12.010,16.020,24.026,39.028,37.031,36.018,42]dotetraconta-26,40-diene-2,7,13-trione
• PubChem CID: 163026842
• Molecular Formula: C71H86N2O11
• Molecular Weight: 1143.47 g/mol
• Exact Mass: 1142.62
• IUPAC Name: (1R,5R,6S,8S,9S,10R,12S,15R,16S,18R,20S,22R,24S,28S,31S,36S,37S,39R,42R)-15-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-9-[(1R,3R)-3-benzylcyclohexyl]-8-hydroxy-16-methyl-3,11,14,38-tetraoxatridecacyclo[20.17.2.15,9.01,20.05,39.06,37.010,12.010,16.020,24.026,39.028,37.031,36.018,42]dotetraconta-26,40-diene-2,7,13-trione
• SMILES: C[C@@]12C[C@H]3C[C@]45C[C@@H]6C=CC47C(=O)OC[C@]48[C@H](C(=O)[C@@H](O)[C@]([C@@H]9CCC[C@@H](Cc%10ccccc%10)C9)([C@H]34)[C@]13O[C@@H]3C(=O)O[C@H]2c1ccoc1C[C@@H]([C@H]1CC[C@H]2[C@H](C=CN3CNC[C@H]23)C1)[C@H](O)CO)[C@@]12O[C@@]78C(=C[C@@H]1CC[C@@H]1CCCC[C@@H]12)C[C@@H]5C6
• InChI: InChI=1S/C71H86N2O11/c1-64-32-44-33-65-31-40-18-21-67(65)63(79)81-36-66-57(44)68(45-12-7-10-39(25-45)24-38-8-3-2-4-9-38,59(77)56(76)58(66)69-46(16-14-41-11-5-6-13-52(41)69)28-48(29-47(65)26-40)70(66,67)84-69)71(64)61(83-71)62(78)82-60(64)50-20-23-80-55(50)30-51(54(75)35-74)42-15-17-49-43(27-42)19-22-73-37-72-34-53(49)73/h2-4,8-9,18-23,28,39-47,49,51-54,57-61,72,74-75,77H,5-7,10-17,24-27,29-37H2,1H3/t39-,40+,41-,42-,43+,44-,45+,46-,47-,49-,51-,52-,53+,54+,57+,58-,59+,60-,61+,64-,65-,66+,67?,68-,69+,70+,71+/m0/s1
• InChIKey: RWJYKJAFAZRMQG-SNVNHWRVSA-N
• XLogP: 9.14
• TPSA: 180.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.47
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S,8S,9S,10R,12S,15R,16S,18R,20S,22R,24S,28S,31S,36S,37S,39R,42R)-15-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-9-[(1R,3R)-3-benzylcyclohexyl]-8-hydroxy-16-methyl-3,11,14,38-tetraoxatridecacyclo[20.17.2.15,9.01,20.05,39.06,37.010,12.010,16.020,24.026,39.028,37.031,36.018,42]dotetraconta-26,40-diene-2,7,13-trione?

The IUPAC name of (1R,5R,6S,8S,9S,10R,12S,15R,16S,18R,20S,22R,24S,28S,31S,36S,37S,39R,42R)-15-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-9-[(1R,3R)-3-benzylcyclohexyl]-8-hydroxy-16-methyl-3,11,14,38-tetraoxatridecacyclo[20.17.2.15,9.01,20.05,39.06,37.010,12.010,16.020,24.026,39.028,37.031,36.018,42]dotetraconta-26,40-diene-2,7,13-trione (CID 163026842) is (1R,5R,6S,8S,9S,10R,12S,15R,16S,18R,20S,22R,24S,28S,31S,36S,37S,39R,42R)-15-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-9-[(1R,3R)-3-benzylcyclohexyl]-8-hydroxy-16-methyl-3,11,14,38-tetraoxatridecacyclo[20.17.2.15,9.01,20.05,39.06,37.010,12.010,16.020,24.026,39.028,37.031,36.018,42]dotetraconta-26,40-diene-2,7,13-trione.

What is the SMILES notation for (1R,5R,6S,8S,9S,10R,12S,15R,16S,18R,20S,22R,24S,28S,31S,36S,37S,39R,42R)-15-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-9-[(1R,3R)-3-benzylcyclohexyl]-8-hydroxy-16-methyl-3,11,14,38-tetraoxatridecacyclo[20.17.2.15,9.01,20.05,39.06,37.010,12.010,16.020,24.026,39.028,37.031,36.018,42]dotetraconta-26,40-diene-2,7,13-trione?

The canonical SMILES for (1R,5R,6S,8S,9S,10R,12S,15R,16S,18R,20S,22R,24S,28S,31S,36S,37S,39R,42R)-15-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-9-[(1R,3R)-3-benzylcyclohexyl]-8-hydroxy-16-methyl-3,11,14,38-tetraoxatridecacyclo[20.17.2.15,9.01,20.05,39.06,37.010,12.010,16.020,24.026,39.028,37.031,36.018,42]dotetraconta-26,40-diene-2,7,13-trione is C[C@@]12C[C@H]3C[C@]45C[C@@H]6C=CC47C(=O)OC[C@]48[C@H](C(=O)[C@@H](O)[C@]([C@@H]9CCC[C@@H](Cc%10ccccc%10)C9)([C@H]34)[C@]13O[C@@H]3C(=O)O[C@H]2c1ccoc1C[C@@H]([C@H]1CC[C@H]2[C@H](C=CN3CNC[C@H]23)C1)[C@H](O)CO)[C@@]12O[C@@]78C(=C[C@@H]1CC[C@@H]1CCCC[C@@H]12)C[C@@H]5C6.

What is the InChIKey of (1R,5R,6S,8S,9S,10R,12S,15R,16S,18R,20S,22R,24S,28S,31S,36S,37S,39R,42R)-15-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-9-[(1R,3R)-3-benzylcyclohexyl]-8-hydroxy-16-methyl-3,11,14,38-tetraoxatridecacyclo[20.17.2.15,9.01,20.05,39.06,37.010,12.010,16.020,24.026,39.028,37.031,36.018,42]dotetraconta-26,40-diene-2,7,13-trione?

The InChIKey is RWJYKJAFAZRMQG-SNVNHWRVSA-N. The full InChI is InChI=1S/C71H86N2O11/c1-64-32-44-33-65-31-40-18-21-67(65)63(79)81-36-66-57(44)68(45-12-7-10-39(25-45)24-38-8-3-2-4-9-38,59(77)56(76)58(66)69-46(16-14-41-11-5-6-13-52(41)69)28-48(29-47(65)26-40)70(66,67)84-69)71(64)61(83-71)62(78)82-60(64)50-20-23-80-55(50)30-51(54(75)35-74)42-15-17-49-43(27-42)19-22-73-37-72-34-53(49)73/h2-4,8-9,18-23,28,39-47,49,51-54,57-61,72,74-75,77H,5-7,10-17,24-27,29-37H2,1H3/t39-,40+,41-,42-,43+,44-,45+,46-,47-,49-,51-,52-,53+,54+,57+,58-,59+,60-,61+,64-,65-,66+,67?,68-,69+,70+,71+/m0/s1.

What are the key properties of (1R,5R,6S,8S,9S,10R,12S,15R,16S,18R,20S,22R,24S,28S,31S,36S,37S,39R,42R)-15-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-9-[(1R,3R)-3-benzylcyclohexyl]-8-hydroxy-16-methyl-3,11,14,38-tetraoxatridecacyclo[20.17.2.15,9.01,20.05,39.06,37.010,12.010,16.020,24.026,39.028,37.031,36.018,42]dotetraconta-26,40-diene-2,7,13-trione?

(1R,5R,6S,8S,9S,10R,12S,15R,16S,18R,20S,22R,24S,28S,31S,36S,37S,39R,42R)-15-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-9-[(1R,3R)-3-benzylcyclohexyl]-8-hydroxy-16-methyl-3,11,14,38-tetraoxatridecacyclo[20.17.2.15,9.01,20.05,39.06,37.010,12.010,16.020,24.026,39.028,37.031,36.018,42]dotetraconta-26,40-diene-2,7,13-trione has a molecular weight of 1143.47 g/mol, XLogP of 9.14, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R,6S,8S,9S,10R,12S,15R,16S,18R,20S,22R,24S,28S,31S,36S,37S,39R,42R)-15-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-9-[(1R,3R)-3-benzylcyclohexyl]-8-hydroxy-16-methyl-3,11,14,38-tetraoxatridecacyclo[20.17.2.15,9.01,20.05,39.06,37.010,12.010,16.020,24.026,39.028,37.031,36.018,42]dotetraconta-26,40-diene-2,7,13-trione is sourced from PubChem (CID 163026842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).