(1R,2S,4S,5S,6R,8R,11S,15R,18S,20S,21S,23R,25S,29R,33S,34R,38S,40R,41S,45R)-15-[2-[(2S,3S)-2-[(6aS,8R,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]-8-benzyl-4-hydroxy-21-methyl-34-propan-2-yl-16,19,39,43-tetraoxatridecacyclo[21.21.1.01,40.02,38.05,20.05,45.06,11.015,21.018,20.025,29.025,41.031,40.033,38]pentatetracont-31-en-12-yne-3,17,42-trione

C71H86N2O11 — CID 162970050

About (1R,2S,4S,5S,6R,8R,11S,15R,18S,20S,21S,23R,25S,29R,33S,34R,38S,40R,41S,45R)-15-[2-[(2S,3S)-2-[(6aS,8R,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]-8-benzyl-4-hydroxy-21-methyl-34-propan-2-yl-16,19,39,43-tetraoxatridecacyclo[21.21.1.01,40.02,38.05,20.05,45.06,11.015,21.018,20.025,29.025,41.031,40.033,38]pentatetracont-31-en-12-yne-3,17,42-trione

(1R,2S,4S,5S,6R,8R,11S,15R,18S,20S,21S,23R,25S,29R,33S,34R,38S,40R,41S,45R)-15-[2-[(2S,3S)-2-[(6aS,8R,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]-8-benzyl-4-hydroxy-21-methyl-34-propan-2-yl-16,19,39,43-tetraoxatridecacyclo[21.21.1.01,40.02,38.05,20.05,45.06,11.015,21.018,20.025,29.025,41.031,40.033,38]pentatetracont-31-en-12-yne-3,17,42-trione (PubChem CID 162970050) has the molecular formula C71H86N2O11 and a molecular weight of 1143.47 g/mol. Its IUPAC name is (1R,2S,4S,5S,6R,8R,11S,15R,18S,20S,21S,23R,25S,29R,33S,34R,38S,40R,41S,45R)-15-[2-[(2S,3S)-2-[(6aS,8R,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]-8-benzyl-4-hydroxy-21-methyl-34-propan-2-yl-16,19,39,43-tetraoxatridecacyclo[21.21.1.01,40.02,38.05,20.05,45.06,11.015,21.018,20.025,29.025,41.031,40.033,38]pentatetracont-31-en-12-yne-3,17,42-trione.

Molecular Properties

• Compound Name: (1R,2S,4S,5S,6R,8R,11S,15R,18S,20S,21S,23R,25S,29R,33S,34R,38S,40R,41S,45R)-15-[2-[(2S,3S)-2-[(6aS,8R,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]-8-benzyl-4-hydroxy-21-methyl-34-propan-2-yl-16,19,39,43-tetraoxatridecacyclo[21.21.1.01,40.02,38.05,20.05,45.06,11.015,21.018,20.025,29.025,41.031,40.033,38]pentatetracont-31-en-12-yne-3,17,42-trione
• PubChem CID: 162970050
• Molecular Formula: C71H86N2O11
• Molecular Weight: 1143.47 g/mol
• Exact Mass: 1142.62
• IUPAC Name: (1R,2S,4S,5S,6R,8R,11S,15R,18S,20S,21S,23R,25S,29R,33S,34R,38S,40R,41S,45R)-15-[2-[(2S,3S)-2-[(6aS,8R,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]-8-benzyl-4-hydroxy-21-methyl-34-propan-2-yl-16,19,39,43-tetraoxatridecacyclo[21.21.1.01,40.02,38.05,20.05,45.06,11.015,21.018,20.025,29.025,41.031,40.033,38]pentatetracont-31-en-12-yne-3,17,42-trione
• SMILES: CC(C)[C@H]1CCC[C@]23OC45C(=C[C@H]12)C[C@H]1CCC[C@]12C[C@@H]1C[C@]6(C)[C@]78O[C@@H]7C(=O)O[C@]6(c6ccoc6C[C@@H]([C@@H]6CC[C@H]7[C@H](C=CN9CNC[C@H]79)C6)[C@H](O)CO)CC#C[C@H]6CC[C@@H](Cc7ccccc7)C[C@H]6[C@]86[C@H](O)C(=O)[C@H]3[C@@]4(COC(=O)[C@H]52)[C@@H]16
• InChI: InChI=1S/C71H86N2O11/c1-38(2)47-14-9-22-67-52(47)30-46-29-45-13-8-21-65(45)33-44-32-64(3)68(50-20-25-80-55(50)31-49(54(75)35-74)42-17-18-48-43(28-42)19-24-73-37-72-34-53(48)73)23-7-12-41-16-15-40(26-39-10-5-4-6-11-39)27-51(41)69(71(64)61(82-71)63(79)83-68)57(44)66(58(67)56(76)60(69)77)36-81-62(78)59(65)70(46,66)84-67/h4-6,10-11,19-20,24-25,30,38,40-45,47-49,51-54,57-61,72,74-75,77H,8-9,13-18,21-23,26-29,31-37H2,1-3H3/t40-,41-,42+,43+,44-,45+,47+,48-,49-,51+,52+,53+,54+,57+,58-,59-,60+,61+,64-,65-,66+,67-,68-,69-,70?,71+/m0/s1
• InChIKey: WQTHAPONWNDPEF-GBBZITPLSA-N
• XLogP: 8.62
• 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	8.62
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5S,6R,8R,11S,15R,18S,20S,21S,23R,25S,29R,33S,34R,38S,40R,41S,45R)-15-[2-[(2S,3S)-2-[(6aS,8R,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]-8-benzyl-4-hydroxy-21-methyl-34-propan-2-yl-16,19,39,43-tetraoxatridecacyclo[21.21.1.01,40.02,38.05,20.05,45.06,11.015,21.018,20.025,29.025,41.031,40.033,38]pentatetracont-31-en-12-yne-3,17,42-trione?

The IUPAC name of (1R,2S,4S,5S,6R,8R,11S,15R,18S,20S,21S,23R,25S,29R,33S,34R,38S,40R,41S,45R)-15-[2-[(2S,3S)-2-[(6aS,8R,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]-8-benzyl-4-hydroxy-21-methyl-34-propan-2-yl-16,19,39,43-tetraoxatridecacyclo[21.21.1.01,40.02,38.05,20.05,45.06,11.015,21.018,20.025,29.025,41.031,40.033,38]pentatetracont-31-en-12-yne-3,17,42-trione (CID 162970050) is (1R,2S,4S,5S,6R,8R,11S,15R,18S,20S,21S,23R,25S,29R,33S,34R,38S,40R,41S,45R)-15-[2-[(2S,3S)-2-[(6aS,8R,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]-8-benzyl-4-hydroxy-21-methyl-34-propan-2-yl-16,19,39,43-tetraoxatridecacyclo[21.21.1.01,40.02,38.05,20.05,45.06,11.015,21.018,20.025,29.025,41.031,40.033,38]pentatetracont-31-en-12-yne-3,17,42-trione.

What is the SMILES notation for (1R,2S,4S,5S,6R,8R,11S,15R,18S,20S,21S,23R,25S,29R,33S,34R,38S,40R,41S,45R)-15-[2-[(2S,3S)-2-[(6aS,8R,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]-8-benzyl-4-hydroxy-21-methyl-34-propan-2-yl-16,19,39,43-tetraoxatridecacyclo[21.21.1.01,40.02,38.05,20.05,45.06,11.015,21.018,20.025,29.025,41.031,40.033,38]pentatetracont-31-en-12-yne-3,17,42-trione?

The canonical SMILES for (1R,2S,4S,5S,6R,8R,11S,15R,18S,20S,21S,23R,25S,29R,33S,34R,38S,40R,41S,45R)-15-[2-[(2S,3S)-2-[(6aS,8R,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]-8-benzyl-4-hydroxy-21-methyl-34-propan-2-yl-16,19,39,43-tetraoxatridecacyclo[21.21.1.01,40.02,38.05,20.05,45.06,11.015,21.018,20.025,29.025,41.031,40.033,38]pentatetracont-31-en-12-yne-3,17,42-trione is CC(C)[C@H]1CCC[C@]23OC45C(=C[C@H]12)C[C@H]1CCC[C@]12C[C@@H]1C[C@]6(C)[C@]78O[C@@H]7C(=O)O[C@]6(c6ccoc6C[C@@H]([C@@H]6CC[C@H]7[C@H](C=CN9CNC[C@H]79)C6)[C@H](O)CO)CC#C[C@H]6CC[C@@H](Cc7ccccc7)C[C@H]6[C@]86[C@H](O)C(=O)[C@H]3[C@@]4(COC(=O)[C@H]52)[C@@H]16.

What is the InChIKey of (1R,2S,4S,5S,6R,8R,11S,15R,18S,20S,21S,23R,25S,29R,33S,34R,38S,40R,41S,45R)-15-[2-[(2S,3S)-2-[(6aS,8R,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]-8-benzyl-4-hydroxy-21-methyl-34-propan-2-yl-16,19,39,43-tetraoxatridecacyclo[21.21.1.01,40.02,38.05,20.05,45.06,11.015,21.018,20.025,29.025,41.031,40.033,38]pentatetracont-31-en-12-yne-3,17,42-trione?

The InChIKey is WQTHAPONWNDPEF-GBBZITPLSA-N. The full InChI is InChI=1S/C71H86N2O11/c1-38(2)47-14-9-22-67-52(47)30-46-29-45-13-8-21-65(45)33-44-32-64(3)68(50-20-25-80-55(50)31-49(54(75)35-74)42-17-18-48-43(28-42)19-24-73-37-72-34-53(48)73)23-7-12-41-16-15-40(26-39-10-5-4-6-11-39)27-51(41)69(71(64)61(82-71)63(79)83-68)57(44)66(58(67)56(76)60(69)77)36-81-62(78)59(65)70(46,66)84-67/h4-6,10-11,19-20,24-25,30,38,40-45,47-49,51-54,57-61,72,74-75,77H,8-9,13-18,21-23,26-29,31-37H2,1-3H3/t40-,41-,42+,43+,44-,45+,47+,48-,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,2S,4S,5S,6R,8R,11S,15R,18S,20S,21S,23R,25S,29R,33S,34R,38S,40R,41S,45R)-15-[2-[(2S,3S)-2-[(6aS,8R,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]-8-benzyl-4-hydroxy-21-methyl-34-propan-2-yl-16,19,39,43-tetraoxatridecacyclo[21.21.1.01,40.02,38.05,20.05,45.06,11.015,21.018,20.025,29.025,41.031,40.033,38]pentatetracont-31-en-12-yne-3,17,42-trione?

(1R,2S,4S,5S,6R,8R,11S,15R,18S,20S,21S,23R,25S,29R,33S,34R,38S,40R,41S,45R)-15-[2-[(2S,3S)-2-[(6aS,8R,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]-8-benzyl-4-hydroxy-21-methyl-34-propan-2-yl-16,19,39,43-tetraoxatridecacyclo[21.21.1.01,40.02,38.05,20.05,45.06,11.015,21.018,20.025,29.025,41.031,40.033,38]pentatetracont-31-en-12-yne-3,17,42-trione has a molecular weight of 1143.47 g/mol, XLogP of 8.62, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4S,5S,6R,8R,11S,15R,18S,20S,21S,23R,25S,29R,33S,34R,38S,40R,41S,45R)-15-[2-[(2S,3S)-2-[(6aS,8R,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]-8-benzyl-4-hydroxy-21-methyl-34-propan-2-yl-16,19,39,43-tetraoxatridecacyclo[21.21.1.01,40.02,38.05,20.05,45.06,11.015,21.018,20.025,29.025,41.031,40.033,38]pentatetracont-31-en-12-yne-3,17,42-trione is sourced from PubChem (CID 162970050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).