(1R,2S,4S,5S,6R,8R,11S,15R,18S,20S,21S,23R,25S,29S,33S,34S,36R,37S,41R)-15-[2-[(2S,3S)-2-[(6aS,8S,10aR,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-33-[(1S,2S,4aR,8aS)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-8-benzyl-4-hydroxy-21,34-dimethyl-16,19,35,39-tetraoxadodecacyclo[21.17.1.01,36.02,34.05,20.05,41.06,11.015,21.018,20.025,29.025,37.031,36]hentetracont-31-en-12-yne-3,17,38-trione

C76H94N2O11 — CID 162937069

About (1R,2S,4S,5S,6R,8R,11S,15R,18S,20S,21S,23R,25S,29S,33S,34S,36R,37S,41R)-15-[2-[(2S,3S)-2-[(6aS,8S,10aR,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-33-[(1S,2S,4aR,8aS)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-8-benzyl-4-hydroxy-21,34-dimethyl-16,19,35,39-tetraoxadodecacyclo[21.17.1.01,36.02,34.05,20.05,41.06,11.015,21.018,20.025,29.025,37.031,36]hentetracont-31-en-12-yne-3,17,38-trione

(1R,2S,4S,5S,6R,8R,11S,15R,18S,20S,21S,23R,25S,29S,33S,34S,36R,37S,41R)-15-[2-[(2S,3S)-2-[(6aS,8S,10aR,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-33-[(1S,2S,4aR,8aS)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-8-benzyl-4-hydroxy-21,34-dimethyl-16,19,35,39-tetraoxadodecacyclo[21.17.1.01,36.02,34.05,20.05,41.06,11.015,21.018,20.025,29.025,37.031,36]hentetracont-31-en-12-yne-3,17,38-trione (PubChem CID 162937069) has the molecular formula C76H94N2O11 and a molecular weight of 1211.59 g/mol. Its IUPAC name is (1R,2S,4S,5S,6R,8R,11S,15R,18S,20S,21S,23R,25S,29S,33S,34S,36R,37S,41R)-15-[2-[(2S,3S)-2-[(6aS,8S,10aR,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-33-[(1S,2S,4aR,8aS)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-8-benzyl-4-hydroxy-21,34-dimethyl-16,19,35,39-tetraoxadodecacyclo[21.17.1.01,36.02,34.05,20.05,41.06,11.015,21.018,20.025,29.025,37.031,36]hentetracont-31-en-12-yne-3,17,38-trione.

Molecular Properties

• Compound Name: (1R,2S,4S,5S,6R,8R,11S,15R,18S,20S,21S,23R,25S,29S,33S,34S,36R,37S,41R)-15-[2-[(2S,3S)-2-[(6aS,8S,10aR,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-33-[(1S,2S,4aR,8aS)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-8-benzyl-4-hydroxy-21,34-dimethyl-16,19,35,39-tetraoxadodecacyclo[21.17.1.01,36.02,34.05,20.05,41.06,11.015,21.018,20.025,29.025,37.031,36]hentetracont-31-en-12-yne-3,17,38-trione
• PubChem CID: 162937069
• Molecular Formula: C76H94N2O11
• Molecular Weight: 1211.59 g/mol
• Exact Mass: 1210.69
• IUPAC Name: (1R,2S,4S,5S,6R,8R,11S,15R,18S,20S,21S,23R,25S,29S,33S,34S,36R,37S,41R)-15-[2-[(2S,3S)-2-[(6aS,8S,10aR,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-33-[(1S,2S,4aR,8aS)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-8-benzyl-4-hydroxy-21,34-dimethyl-16,19,35,39-tetraoxadodecacyclo[21.17.1.01,36.02,34.05,20.05,41.06,11.015,21.018,20.025,29.025,37.031,36]hentetracont-31-en-12-yne-3,17,38-trione
• SMILES: C[C@H]1[C@H]2CCCC[C@@H]2CC[C@@H]1[C@H]1C=C2C[C@@H]3CCC[C@]34C[C@@H]3C[C@]5(C)[C@]67O[C@@H]6C(=O)O[C@]5(c5ccoc5C[C@@H]([C@H]5CC[C@@H]6[C@H](C=CN8CNC[C@@H]68)C5)[C@H](O)CO)CC#C[C@H]5CC[C@@H](Cc6ccccc6)C[C@H]5[C@]75[C@H](O)C(=O)[C@@H]6[C@@]1(C)OC21[C@H]4C(=O)OC[C@@]61[C@@H]35
• InChI: InChI=1S/C76H94N2O11/c1-41-51-16-8-7-13-44(51)19-21-52(41)57-33-50-32-49-15-10-25-71(49)36-48-35-69(2)73(55-24-28-85-60(55)34-54(59(80)38-79)46-20-22-53-47(31-46)23-27-78-40-77-37-58(53)78)26-9-14-45-18-17-43(29-42-11-5-4-6-12-42)30-56(45)74(76(69)66(87-76)68(84)88-73)62(48)72-39-86-67(83)64(71)75(50,72)89-70(57,3)63(72)61(81)65(74)82/h4-6,11-12,23-24,27-28,33,41,43-49,51-54,56-59,62-66,77,79-80,82H,7-8,10,13,15-22,25-26,29-32,34-40H2,1-3H3/t41-,43-,44+,45-,46-,47+,48-,49-,51+,52-,53+,54-,56+,57+,58-,59+,62+,63+,64-,65+,66+,69-,70-,71-,72+,73-,74-,75?,76+/m0/s1
• InChIKey: WPMMUKVETBMSLC-KGEBTGNTSA-N
• XLogP: 10.03
• TPSA: 180.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.59
LogP ≤ 5	10.03
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,29S,33S,34S,36R,37S,41R)-15-[2-[(2S,3S)-2-[(6aS,8S,10aR,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-33-[(1S,2S,4aR,8aS)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-8-benzyl-4-hydroxy-21,34-dimethyl-16,19,35,39-tetraoxadodecacyclo[21.17.1.01,36.02,34.05,20.05,41.06,11.015,21.018,20.025,29.025,37.031,36]hentetracont-31-en-12-yne-3,17,38-trione?

The IUPAC name of (1R,2S,4S,5S,6R,8R,11S,15R,18S,20S,21S,23R,25S,29S,33S,34S,36R,37S,41R)-15-[2-[(2S,3S)-2-[(6aS,8S,10aR,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-33-[(1S,2S,4aR,8aS)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-8-benzyl-4-hydroxy-21,34-dimethyl-16,19,35,39-tetraoxadodecacyclo[21.17.1.01,36.02,34.05,20.05,41.06,11.015,21.018,20.025,29.025,37.031,36]hentetracont-31-en-12-yne-3,17,38-trione (CID 162937069) is (1R,2S,4S,5S,6R,8R,11S,15R,18S,20S,21S,23R,25S,29S,33S,34S,36R,37S,41R)-15-[2-[(2S,3S)-2-[(6aS,8S,10aR,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-33-[(1S,2S,4aR,8aS)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-8-benzyl-4-hydroxy-21,34-dimethyl-16,19,35,39-tetraoxadodecacyclo[21.17.1.01,36.02,34.05,20.05,41.06,11.015,21.018,20.025,29.025,37.031,36]hentetracont-31-en-12-yne-3,17,38-trione.

What is the SMILES notation for (1R,2S,4S,5S,6R,8R,11S,15R,18S,20S,21S,23R,25S,29S,33S,34S,36R,37S,41R)-15-[2-[(2S,3S)-2-[(6aS,8S,10aR,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-33-[(1S,2S,4aR,8aS)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-8-benzyl-4-hydroxy-21,34-dimethyl-16,19,35,39-tetraoxadodecacyclo[21.17.1.01,36.02,34.05,20.05,41.06,11.015,21.018,20.025,29.025,37.031,36]hentetracont-31-en-12-yne-3,17,38-trione?

The canonical SMILES for (1R,2S,4S,5S,6R,8R,11S,15R,18S,20S,21S,23R,25S,29S,33S,34S,36R,37S,41R)-15-[2-[(2S,3S)-2-[(6aS,8S,10aR,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-33-[(1S,2S,4aR,8aS)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-8-benzyl-4-hydroxy-21,34-dimethyl-16,19,35,39-tetraoxadodecacyclo[21.17.1.01,36.02,34.05,20.05,41.06,11.015,21.018,20.025,29.025,37.031,36]hentetracont-31-en-12-yne-3,17,38-trione is C[C@H]1[C@H]2CCCC[C@@H]2CC[C@@H]1[C@H]1C=C2C[C@@H]3CCC[C@]34C[C@@H]3C[C@]5(C)[C@]67O[C@@H]6C(=O)O[C@]5(c5ccoc5C[C@@H]([C@H]5CC[C@@H]6[C@H](C=CN8CNC[C@@H]68)C5)[C@H](O)CO)CC#C[C@H]5CC[C@@H](Cc6ccccc6)C[C@H]5[C@]75[C@H](O)C(=O)[C@@H]6[C@@]1(C)OC21[C@H]4C(=O)OC[C@@]61[C@@H]35.

What is the InChIKey of (1R,2S,4S,5S,6R,8R,11S,15R,18S,20S,21S,23R,25S,29S,33S,34S,36R,37S,41R)-15-[2-[(2S,3S)-2-[(6aS,8S,10aR,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-33-[(1S,2S,4aR,8aS)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-8-benzyl-4-hydroxy-21,34-dimethyl-16,19,35,39-tetraoxadodecacyclo[21.17.1.01,36.02,34.05,20.05,41.06,11.015,21.018,20.025,29.025,37.031,36]hentetracont-31-en-12-yne-3,17,38-trione?

The InChIKey is WPMMUKVETBMSLC-KGEBTGNTSA-N. The full InChI is InChI=1S/C76H94N2O11/c1-41-51-16-8-7-13-44(51)19-21-52(41)57-33-50-32-49-15-10-25-71(49)36-48-35-69(2)73(55-24-28-85-60(55)34-54(59(80)38-79)46-20-22-53-47(31-46)23-27-78-40-77-37-58(53)78)26-9-14-45-18-17-43(29-42-11-5-4-6-12-42)30-56(45)74(76(69)66(87-76)68(84)88-73)62(48)72-39-86-67(83)64(71)75(50,72)89-70(57,3)63(72)61(81)65(74)82/h4-6,11-12,23-24,27-28,33,41,43-49,51-54,56-59,62-66,77,79-80,82H,7-8,10,13,15-22,25-26,29-32,34-40H2,1-3H3/t41-,43-,44+,45-,46-,47+,48-,49-,51+,52-,53+,54-,56+,57+,58-,59+,62+,63+,64-,65+,66+,69-,70-,71-,72+,73-,74-,75?,76+/m0/s1.

What are the key properties of (1R,2S,4S,5S,6R,8R,11S,15R,18S,20S,21S,23R,25S,29S,33S,34S,36R,37S,41R)-15-[2-[(2S,3S)-2-[(6aS,8S,10aR,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-33-[(1S,2S,4aR,8aS)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-8-benzyl-4-hydroxy-21,34-dimethyl-16,19,35,39-tetraoxadodecacyclo[21.17.1.01,36.02,34.05,20.05,41.06,11.015,21.018,20.025,29.025,37.031,36]hentetracont-31-en-12-yne-3,17,38-trione?

(1R,2S,4S,5S,6R,8R,11S,15R,18S,20S,21S,23R,25S,29S,33S,34S,36R,37S,41R)-15-[2-[(2S,3S)-2-[(6aS,8S,10aR,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-33-[(1S,2S,4aR,8aS)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-8-benzyl-4-hydroxy-21,34-dimethyl-16,19,35,39-tetraoxadodecacyclo[21.17.1.01,36.02,34.05,20.05,41.06,11.015,21.018,20.025,29.025,37.031,36]hentetracont-31-en-12-yne-3,17,38-trione has a molecular weight of 1211.59 g/mol, XLogP of 10.03, 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,29S,33S,34S,36R,37S,41R)-15-[2-[(2S,3S)-2-[(6aS,8S,10aR,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-33-[(1S,2S,4aR,8aS)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-8-benzyl-4-hydroxy-21,34-dimethyl-16,19,35,39-tetraoxadodecacyclo[21.17.1.01,36.02,34.05,20.05,41.06,11.015,21.018,20.025,29.025,37.031,36]hentetracont-31-en-12-yne-3,17,38-trione is sourced from PubChem (CID 162937069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).