(1S,2R,4R,7R,10S,18R,21S,23S,24S,26R,28S,32R,36S,37S,39R,40S,44R,45S,47S,48R)-16-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]-36-[(1R,2S,4aR,8aR)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-benzyl-47-hydroxy-24,37-dimethyl-15,19,22,38,42-pentaoxatetradecacyclo[24.21.1.01,23.02,7.010,18.013,17.018,24.021,23.028,32.028,40.034,39.037,45.039,44.044,48]octatetraconta-13,16,34-trien-8-yne-20,41,46-trione

C78H96N2O11 — CID 162840109

About (1S,2R,4R,7R,10S,18R,21S,23S,24S,26R,28S,32R,36S,37S,39R,40S,44R,45S,47S,48R)-16-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]-36-[(1R,2S,4aR,8aR)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-benzyl-47-hydroxy-24,37-dimethyl-15,19,22,38,42-pentaoxatetradecacyclo[24.21.1.01,23.02,7.010,18.013,17.018,24.021,23.028,32.028,40.034,39.037,45.039,44.044,48]octatetraconta-13,16,34-trien-8-yne-20,41,46-trione

(1S,2R,4R,7R,10S,18R,21S,23S,24S,26R,28S,32R,36S,37S,39R,40S,44R,45S,47S,48R)-16-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]-36-[(1R,2S,4aR,8aR)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-benzyl-47-hydroxy-24,37-dimethyl-15,19,22,38,42-pentaoxatetradecacyclo[24.21.1.01,23.02,7.010,18.013,17.018,24.021,23.028,32.028,40.034,39.037,45.039,44.044,48]octatetraconta-13,16,34-trien-8-yne-20,41,46-trione (PubChem CID 162840109) has the molecular formula C78H96N2O11 and a molecular weight of 1237.63 g/mol. Its IUPAC name is (1S,2R,4R,7R,10S,18R,21S,23S,24S,26R,28S,32R,36S,37S,39R,40S,44R,45S,47S,48R)-16-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]-36-[(1R,2S,4aR,8aR)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-benzyl-47-hydroxy-24,37-dimethyl-15,19,22,38,42-pentaoxatetradecacyclo[24.21.1.01,23.02,7.010,18.013,17.018,24.021,23.028,32.028,40.034,39.037,45.039,44.044,48]octatetraconta-13,16,34-trien-8-yne-20,41,46-trione.

Molecular Properties

• Compound Name: (1S,2R,4R,7R,10S,18R,21S,23S,24S,26R,28S,32R,36S,37S,39R,40S,44R,45S,47S,48R)-16-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]-36-[(1R,2S,4aR,8aR)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-benzyl-47-hydroxy-24,37-dimethyl-15,19,22,38,42-pentaoxatetradecacyclo[24.21.1.01,23.02,7.010,18.013,17.018,24.021,23.028,32.028,40.034,39.037,45.039,44.044,48]octatetraconta-13,16,34-trien-8-yne-20,41,46-trione
• PubChem CID: 162840109
• Molecular Formula: C78H96N2O11
• Molecular Weight: 1237.63 g/mol
• Exact Mass: 1236.70
• IUPAC Name: (1S,2R,4R,7R,10S,18R,21S,23S,24S,26R,28S,32R,36S,37S,39R,40S,44R,45S,47S,48R)-16-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]-36-[(1R,2S,4aR,8aR)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-benzyl-47-hydroxy-24,37-dimethyl-15,19,22,38,42-pentaoxatetradecacyclo[24.21.1.01,23.02,7.010,18.013,17.018,24.021,23.028,32.028,40.034,39.037,45.039,44.044,48]octatetraconta-13,16,34-trien-8-yne-20,41,46-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@@]56c5c(coc5C[C@@H]([C@H]5CC[C@H]8[C@H](C=CN9CNC[C@@H]89)C5)[C@H](O)CO)CC[C@H]6C#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/C78H96N2O11/c1-41-53-14-8-7-12-44(53)19-23-54(41)58-32-52-31-51-13-9-26-73(51)35-49-34-71(2)76-50(22-18-48-38-87-61(62(48)76)33-56(60(82)37-81)46-20-24-55-47(30-46)25-27-80-40-79-36-59(55)80)21-17-45-16-15-43(28-42-10-5-4-6-11-42)29-57(45)75(78(71)68(89-78)70(86)90-76)64(49)74-39-88-69(85)66(73)77(52,74)91-72(58,3)65(74)63(83)67(75)84/h4-6,10-11,25,27,32,38,41,43-47,49-51,53-60,64-68,79,81-82,84H,7-9,12-16,18-20,22-24,26,28-31,33-37,39-40H2,1-3H3/t41-,43+,44-,45+,46+,47-,49+,50-,51-,53+,54+,55+,56+,57-,58-,59+,60-,64-,65-,66+,67-,68-,71+,72+,73+,74-,75+,76+,77?,78-/m1/s1
• InChIKey: ATCDHVGNHPZIBH-SHIHHBLDSA-N
• XLogP: 10.21
• TPSA: 180.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1237.63
LogP ≤ 5	10.21
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 (1S,2R,4R,7R,10S,18R,21S,23S,24S,26R,28S,32R,36S,37S,39R,40S,44R,45S,47S,48R)-16-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]-36-[(1R,2S,4aR,8aR)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-benzyl-47-hydroxy-24,37-dimethyl-15,19,22,38,42-pentaoxatetradecacyclo[24.21.1.01,23.02,7.010,18.013,17.018,24.021,23.028,32.028,40.034,39.037,45.039,44.044,48]octatetraconta-13,16,34-trien-8-yne-20,41,46-trione?

The IUPAC name of (1S,2R,4R,7R,10S,18R,21S,23S,24S,26R,28S,32R,36S,37S,39R,40S,44R,45S,47S,48R)-16-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]-36-[(1R,2S,4aR,8aR)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-benzyl-47-hydroxy-24,37-dimethyl-15,19,22,38,42-pentaoxatetradecacyclo[24.21.1.01,23.02,7.010,18.013,17.018,24.021,23.028,32.028,40.034,39.037,45.039,44.044,48]octatetraconta-13,16,34-trien-8-yne-20,41,46-trione (CID 162840109) is (1S,2R,4R,7R,10S,18R,21S,23S,24S,26R,28S,32R,36S,37S,39R,40S,44R,45S,47S,48R)-16-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]-36-[(1R,2S,4aR,8aR)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-benzyl-47-hydroxy-24,37-dimethyl-15,19,22,38,42-pentaoxatetradecacyclo[24.21.1.01,23.02,7.010,18.013,17.018,24.021,23.028,32.028,40.034,39.037,45.039,44.044,48]octatetraconta-13,16,34-trien-8-yne-20,41,46-trione.

What is the SMILES notation for (1S,2R,4R,7R,10S,18R,21S,23S,24S,26R,28S,32R,36S,37S,39R,40S,44R,45S,47S,48R)-16-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]-36-[(1R,2S,4aR,8aR)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-benzyl-47-hydroxy-24,37-dimethyl-15,19,22,38,42-pentaoxatetradecacyclo[24.21.1.01,23.02,7.010,18.013,17.018,24.021,23.028,32.028,40.034,39.037,45.039,44.044,48]octatetraconta-13,16,34-trien-8-yne-20,41,46-trione?

The canonical SMILES for (1S,2R,4R,7R,10S,18R,21S,23S,24S,26R,28S,32R,36S,37S,39R,40S,44R,45S,47S,48R)-16-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]-36-[(1R,2S,4aR,8aR)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-benzyl-47-hydroxy-24,37-dimethyl-15,19,22,38,42-pentaoxatetradecacyclo[24.21.1.01,23.02,7.010,18.013,17.018,24.021,23.028,32.028,40.034,39.037,45.039,44.044,48]octatetraconta-13,16,34-trien-8-yne-20,41,46-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@@]56c5c(coc5C[C@@H]([C@H]5CC[C@H]8[C@H](C=CN9CNC[C@@H]89)C5)[C@H](O)CO)CC[C@H]6C#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 (1S,2R,4R,7R,10S,18R,21S,23S,24S,26R,28S,32R,36S,37S,39R,40S,44R,45S,47S,48R)-16-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]-36-[(1R,2S,4aR,8aR)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-benzyl-47-hydroxy-24,37-dimethyl-15,19,22,38,42-pentaoxatetradecacyclo[24.21.1.01,23.02,7.010,18.013,17.018,24.021,23.028,32.028,40.034,39.037,45.039,44.044,48]octatetraconta-13,16,34-trien-8-yne-20,41,46-trione?

The InChIKey is ATCDHVGNHPZIBH-SHIHHBLDSA-N. The full InChI is InChI=1S/C78H96N2O11/c1-41-53-14-8-7-12-44(53)19-23-54(41)58-32-52-31-51-13-9-26-73(51)35-49-34-71(2)76-50(22-18-48-38-87-61(62(48)76)33-56(60(82)37-81)46-20-24-55-47(30-46)25-27-80-40-79-36-59(55)80)21-17-45-16-15-43(28-42-10-5-4-6-11-42)29-57(45)75(78(71)68(89-78)70(86)90-76)64(49)74-39-88-69(85)66(73)77(52,74)91-72(58,3)65(74)63(83)67(75)84/h4-6,10-11,25,27,32,38,41,43-47,49-51,53-60,64-68,79,81-82,84H,7-9,12-16,18-20,22-24,26,28-31,33-37,39-40H2,1-3H3/t41-,43+,44-,45+,46+,47-,49+,50-,51-,53+,54+,55+,56+,57-,58-,59+,60-,64-,65-,66+,67-,68-,71+,72+,73+,74-,75+,76+,77?,78-/m1/s1.

What are the key properties of (1S,2R,4R,7R,10S,18R,21S,23S,24S,26R,28S,32R,36S,37S,39R,40S,44R,45S,47S,48R)-16-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]-36-[(1R,2S,4aR,8aR)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-benzyl-47-hydroxy-24,37-dimethyl-15,19,22,38,42-pentaoxatetradecacyclo[24.21.1.01,23.02,7.010,18.013,17.018,24.021,23.028,32.028,40.034,39.037,45.039,44.044,48]octatetraconta-13,16,34-trien-8-yne-20,41,46-trione?

(1S,2R,4R,7R,10S,18R,21S,23S,24S,26R,28S,32R,36S,37S,39R,40S,44R,45S,47S,48R)-16-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]-36-[(1R,2S,4aR,8aR)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-benzyl-47-hydroxy-24,37-dimethyl-15,19,22,38,42-pentaoxatetradecacyclo[24.21.1.01,23.02,7.010,18.013,17.018,24.021,23.028,32.028,40.034,39.037,45.039,44.044,48]octatetraconta-13,16,34-trien-8-yne-20,41,46-trione has a molecular weight of 1237.63 g/mol, XLogP of 10.21, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4R,7R,10S,18R,21S,23S,24S,26R,28S,32R,36S,37S,39R,40S,44R,45S,47S,48R)-16-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]-36-[(1R,2S,4aR,8aR)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-benzyl-47-hydroxy-24,37-dimethyl-15,19,22,38,42-pentaoxatetradecacyclo[24.21.1.01,23.02,7.010,18.013,17.018,24.021,23.028,32.028,40.034,39.037,45.039,44.044,48]octatetraconta-13,16,34-trien-8-yne-20,41,46-trione is sourced from PubChem (CID 162840109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).