(1R,5S,6R,8S,9S,14S,17R,21R,25S,27R,29S,30S,32S,35R,39R,42S,44S,45S,46S,48S,49R)-35-[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]-42-benzyl-46-hydroxy-29-methyl-3,7,31,34-tetraoxatetradecacyclo[25.21.1.01,6.05,25.06,19.08,17.08,48.09,14.021,25.029,35.030,32.030,45.039,44.045,49]nonatetracont-18-en-37-yne-4,33,47-trione

C72H86N2O11 — CID 162841152

About (1R,5S,6R,8S,9S,14S,17R,21R,25S,27R,29S,30S,32S,35R,39R,42S,44S,45S,46S,48S,49R)-35-[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]-42-benzyl-46-hydroxy-29-methyl-3,7,31,34-tetraoxatetradecacyclo[25.21.1.01,6.05,25.06,19.08,17.08,48.09,14.021,25.029,35.030,32.030,45.039,44.045,49]nonatetracont-18-en-37-yne-4,33,47-trione

(1R,5S,6R,8S,9S,14S,17R,21R,25S,27R,29S,30S,32S,35R,39R,42S,44S,45S,46S,48S,49R)-35-[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]-42-benzyl-46-hydroxy-29-methyl-3,7,31,34-tetraoxatetradecacyclo[25.21.1.01,6.05,25.06,19.08,17.08,48.09,14.021,25.029,35.030,32.030,45.039,44.045,49]nonatetracont-18-en-37-yne-4,33,47-trione (PubChem CID 162841152) has the molecular formula C72H86N2O11 and a molecular weight of 1155.48 g/mol. Its IUPAC name is (1R,5S,6R,8S,9S,14S,17R,21R,25S,27R,29S,30S,32S,35R,39R,42S,44S,45S,46S,48S,49R)-35-[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]-42-benzyl-46-hydroxy-29-methyl-3,7,31,34-tetraoxatetradecacyclo[25.21.1.01,6.05,25.06,19.08,17.08,48.09,14.021,25.029,35.030,32.030,45.039,44.045,49]nonatetracont-18-en-37-yne-4,33,47-trione.

Molecular Properties

• Compound Name: (1R,5S,6R,8S,9S,14S,17R,21R,25S,27R,29S,30S,32S,35R,39R,42S,44S,45S,46S,48S,49R)-35-[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]-42-benzyl-46-hydroxy-29-methyl-3,7,31,34-tetraoxatetradecacyclo[25.21.1.01,6.05,25.06,19.08,17.08,48.09,14.021,25.029,35.030,32.030,45.039,44.045,49]nonatetracont-18-en-37-yne-4,33,47-trione
• PubChem CID: 162841152
• Molecular Formula: C72H86N2O11
• Molecular Weight: 1155.48 g/mol
• Exact Mass: 1154.62
• IUPAC Name: (1R,5S,6R,8S,9S,14S,17R,21R,25S,27R,29S,30S,32S,35R,39R,42S,44S,45S,46S,48S,49R)-35-[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]-42-benzyl-46-hydroxy-29-methyl-3,7,31,34-tetraoxatetradecacyclo[25.21.1.01,6.05,25.06,19.08,17.08,48.09,14.021,25.029,35.030,32.030,45.039,44.045,49]nonatetracont-18-en-37-yne-4,33,47-trione
• SMILES: C[C@]12CC3C[C@@]45CCC[C@@H]4CC4=C[C@H]6CC[C@@H]7CCCC[C@@H]7[C@]67O[C@]46[C@H]5C(=O)OC[C@@]64[C@@H]7C(=O)[C@@H](O)[C@@]5([C@H]34)[C@H]3C[C@@H](Cc4ccccc4)CC[C@H]3C#CC[C@@]1(c1ccoc1C[C@@H]([C@H]1CC[C@H]3[C@H](C=CN4CNC[C@H]34)C1)[C@H](O)CO)OC(=O)[C@H]1O[C@@]152
• InChI: InChI=1S/C72H86N2O11/c1-65-33-45-34-66-23-8-13-46(66)30-48-31-47-19-17-41-11-5-6-14-51(41)70(47)59-57(77)61(78)69(58(45)67(59)37-82-63(79)60(66)71(48,67)85-70)53-28-40(27-39-9-3-2-4-10-39)15-16-42(53)12-7-24-68(65,84-64(80)62-72(65,69)83-62)52-22-26-81-56(52)32-50(55(76)36-75)43-18-20-49-44(29-43)21-25-74-38-73-35-54(49)74/h2-4,9-10,21-22,25-26,31,40-47,49-51,53-55,58-62,73,75-76,78H,5-6,8,11,13-20,23-24,27-30,32-38H2,1H3/t40-,41+,42-,43+,44-,45?,46-,47-,49+,50+,51+,53+,54-,55-,58-,59+,60+,61-,62-,65+,66+,67-,68+,69+,70-,71+,72-/m1/s1
• InChIKey: FMQDGXQJJAYZHB-PYTNQOGZSA-N
• XLogP: 8.76
• TPSA: 180.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.48
LogP ≤ 5	8.76
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,5S,6R,8S,9S,14S,17R,21R,25S,27R,29S,30S,32S,35R,39R,42S,44S,45S,46S,48S,49R)-35-[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]-42-benzyl-46-hydroxy-29-methyl-3,7,31,34-tetraoxatetradecacyclo[25.21.1.01,6.05,25.06,19.08,17.08,48.09,14.021,25.029,35.030,32.030,45.039,44.045,49]nonatetracont-18-en-37-yne-4,33,47-trione?

The IUPAC name of (1R,5S,6R,8S,9S,14S,17R,21R,25S,27R,29S,30S,32S,35R,39R,42S,44S,45S,46S,48S,49R)-35-[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]-42-benzyl-46-hydroxy-29-methyl-3,7,31,34-tetraoxatetradecacyclo[25.21.1.01,6.05,25.06,19.08,17.08,48.09,14.021,25.029,35.030,32.030,45.039,44.045,49]nonatetracont-18-en-37-yne-4,33,47-trione (CID 162841152) is (1R,5S,6R,8S,9S,14S,17R,21R,25S,27R,29S,30S,32S,35R,39R,42S,44S,45S,46S,48S,49R)-35-[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]-42-benzyl-46-hydroxy-29-methyl-3,7,31,34-tetraoxatetradecacyclo[25.21.1.01,6.05,25.06,19.08,17.08,48.09,14.021,25.029,35.030,32.030,45.039,44.045,49]nonatetracont-18-en-37-yne-4,33,47-trione.

What is the SMILES notation for (1R,5S,6R,8S,9S,14S,17R,21R,25S,27R,29S,30S,32S,35R,39R,42S,44S,45S,46S,48S,49R)-35-[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]-42-benzyl-46-hydroxy-29-methyl-3,7,31,34-tetraoxatetradecacyclo[25.21.1.01,6.05,25.06,19.08,17.08,48.09,14.021,25.029,35.030,32.030,45.039,44.045,49]nonatetracont-18-en-37-yne-4,33,47-trione?

The canonical SMILES for (1R,5S,6R,8S,9S,14S,17R,21R,25S,27R,29S,30S,32S,35R,39R,42S,44S,45S,46S,48S,49R)-35-[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]-42-benzyl-46-hydroxy-29-methyl-3,7,31,34-tetraoxatetradecacyclo[25.21.1.01,6.05,25.06,19.08,17.08,48.09,14.021,25.029,35.030,32.030,45.039,44.045,49]nonatetracont-18-en-37-yne-4,33,47-trione is C[C@]12CC3C[C@@]45CCC[C@@H]4CC4=C[C@H]6CC[C@@H]7CCCC[C@@H]7[C@]67O[C@]46[C@H]5C(=O)OC[C@@]64[C@@H]7C(=O)[C@@H](O)[C@@]5([C@H]34)[C@H]3C[C@@H](Cc4ccccc4)CC[C@H]3C#CC[C@@]1(c1ccoc1C[C@@H]([C@H]1CC[C@H]3[C@H](C=CN4CNC[C@H]34)C1)[C@H](O)CO)OC(=O)[C@H]1O[C@@]152.

What is the InChIKey of (1R,5S,6R,8S,9S,14S,17R,21R,25S,27R,29S,30S,32S,35R,39R,42S,44S,45S,46S,48S,49R)-35-[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]-42-benzyl-46-hydroxy-29-methyl-3,7,31,34-tetraoxatetradecacyclo[25.21.1.01,6.05,25.06,19.08,17.08,48.09,14.021,25.029,35.030,32.030,45.039,44.045,49]nonatetracont-18-en-37-yne-4,33,47-trione?

The InChIKey is FMQDGXQJJAYZHB-PYTNQOGZSA-N. The full InChI is InChI=1S/C72H86N2O11/c1-65-33-45-34-66-23-8-13-46(66)30-48-31-47-19-17-41-11-5-6-14-51(41)70(47)59-57(77)61(78)69(58(45)67(59)37-82-63(79)60(66)71(48,67)85-70)53-28-40(27-39-9-3-2-4-10-39)15-16-42(53)12-7-24-68(65,84-64(80)62-72(65,69)83-62)52-22-26-81-56(52)32-50(55(76)36-75)43-18-20-49-44(29-43)21-25-74-38-73-35-54(49)74/h2-4,9-10,21-22,25-26,31,40-47,49-51,53-55,58-62,73,75-76,78H,5-6,8,11,13-20,23-24,27-30,32-38H2,1H3/t40-,41+,42-,43+,44-,45?,46-,47-,49+,50+,51+,53+,54-,55-,58-,59+,60+,61-,62-,65+,66+,67-,68+,69+,70-,71+,72-/m1/s1.

What are the key properties of (1R,5S,6R,8S,9S,14S,17R,21R,25S,27R,29S,30S,32S,35R,39R,42S,44S,45S,46S,48S,49R)-35-[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]-42-benzyl-46-hydroxy-29-methyl-3,7,31,34-tetraoxatetradecacyclo[25.21.1.01,6.05,25.06,19.08,17.08,48.09,14.021,25.029,35.030,32.030,45.039,44.045,49]nonatetracont-18-en-37-yne-4,33,47-trione?

(1R,5S,6R,8S,9S,14S,17R,21R,25S,27R,29S,30S,32S,35R,39R,42S,44S,45S,46S,48S,49R)-35-[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]-42-benzyl-46-hydroxy-29-methyl-3,7,31,34-tetraoxatetradecacyclo[25.21.1.01,6.05,25.06,19.08,17.08,48.09,14.021,25.029,35.030,32.030,45.039,44.045,49]nonatetracont-18-en-37-yne-4,33,47-trione has a molecular weight of 1155.48 g/mol, XLogP of 8.76, 8 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,14S,17R,21R,25S,27R,29S,30S,32S,35R,39R,42S,44S,45S,46S,48S,49R)-35-[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]-42-benzyl-46-hydroxy-29-methyl-3,7,31,34-tetraoxatetradecacyclo[25.21.1.01,6.05,25.06,19.08,17.08,48.09,14.021,25.029,35.030,32.030,45.039,44.045,49]nonatetracont-18-en-37-yne-4,33,47-trione is sourced from PubChem (CID 162841152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).