(1S,2R,4R,7S,10S,18R,21S,23S,24S,26R,28R,32R,36S,37S,39R,40S,44R,45S,47S,48R)-16-[(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]-36-[(3aR,4S,5S,7aR)-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-4-benzyl-47-hydroxy-24,37-dimethylspiro[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-30,1'-cyclopentane]-20,41,46-trione

C81H100N2O11 — CID 162954874

About (1S,2R,4R,7S,10S,18R,21S,23S,24S,26R,28R,32R,36S,37S,39R,40S,44R,45S,47S,48R)-16-[(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]-36-[(3aR,4S,5S,7aR)-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-4-benzyl-47-hydroxy-24,37-dimethylspiro[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-30,1'-cyclopentane]-20,41,46-trione

(1S,2R,4R,7S,10S,18R,21S,23S,24S,26R,28R,32R,36S,37S,39R,40S,44R,45S,47S,48R)-16-[(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]-36-[(3aR,4S,5S,7aR)-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-4-benzyl-47-hydroxy-24,37-dimethylspiro[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-30,1'-cyclopentane]-20,41,46-trione (PubChem CID 162954874) has the molecular formula C81H100N2O11 and a molecular weight of 1277.69 g/mol. Its IUPAC name is (1S,2R,4R,7S,10S,18R,21S,23S,24S,26R,28R,32R,36S,37S,39R,40S,44R,45S,47S,48R)-16-[(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]-36-[(3aR,4S,5S,7aR)-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-4-benzyl-47-hydroxy-24,37-dimethylspiro[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-30,1'-cyclopentane]-20,41,46-trione.

Molecular Properties

• Compound Name: (1S,2R,4R,7S,10S,18R,21S,23S,24S,26R,28R,32R,36S,37S,39R,40S,44R,45S,47S,48R)-16-[(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]-36-[(3aR,4S,5S,7aR)-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-4-benzyl-47-hydroxy-24,37-dimethylspiro[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-30,1'-cyclopentane]-20,41,46-trione
• PubChem CID: 162954874
• Molecular Formula: C81H100N2O11
• Molecular Weight: 1277.69 g/mol
• Exact Mass: 1276.73
• IUPAC Name: (1S,2R,4R,7S,10S,18R,21S,23S,24S,26R,28R,32R,36S,37S,39R,40S,44R,45S,47S,48R)-16-[(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]-36-[(3aR,4S,5S,7aR)-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-4-benzyl-47-hydroxy-24,37-dimethylspiro[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-30,1'-cyclopentane]-20,41,46-trione
• SMILES: C[C@H]1[C@@H]2CCC[C@@H]2CC[C@@H]1[C@H]1C=C2C[C@H]3CC4(CCCC4)C[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/C81H100N2O11/c1-43-55-13-9-12-46(55)18-22-56(43)60-32-53-31-54-36-75(25-7-8-26-75)40-76(54)35-51-34-73(2)79-52(21-17-50-39-90-63(64(50)79)33-58(62(85)38-84)48-19-23-57-49(30-48)24-27-83-42-82-37-61(57)83)20-16-47-15-14-45(28-44-10-5-4-6-11-44)29-59(47)78(81(73)70(92-81)72(89)93-79)66(51)77-41-91-71(88)68(76)80(53,77)94-74(60,3)67(77)65(86)69(78)87/h4-6,10-11,24,27,32,39,43,45-49,51-52,54-62,66-70,82,84-85,87H,7-9,12-15,17-19,21-23,25-26,28-31,33-38,40-42H2,1-3H3/t43-,45-,46+,47+,48+,49+,51-,52+,54-,55-,56-,57-,58-,59+,60+,61+,62+,66+,67+,68-,69+,70+,73-,74-,76+,77+,78-,79-,80?,81+/m0/s1
• InChIKey: YNWJNXJMLMHNBJ-BBHHGJJYSA-N
• XLogP: 10.99
• TPSA: 180.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1277.69
LogP ≤ 5	10.99
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,7S,10S,18R,21S,23S,24S,26R,28R,32R,36S,37S,39R,40S,44R,45S,47S,48R)-16-[(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]-36-[(3aR,4S,5S,7aR)-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-4-benzyl-47-hydroxy-24,37-dimethylspiro[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-30,1'-cyclopentane]-20,41,46-trione?

The IUPAC name of (1S,2R,4R,7S,10S,18R,21S,23S,24S,26R,28R,32R,36S,37S,39R,40S,44R,45S,47S,48R)-16-[(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]-36-[(3aR,4S,5S,7aR)-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-4-benzyl-47-hydroxy-24,37-dimethylspiro[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-30,1'-cyclopentane]-20,41,46-trione (CID 162954874) is (1S,2R,4R,7S,10S,18R,21S,23S,24S,26R,28R,32R,36S,37S,39R,40S,44R,45S,47S,48R)-16-[(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]-36-[(3aR,4S,5S,7aR)-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-4-benzyl-47-hydroxy-24,37-dimethylspiro[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-30,1'-cyclopentane]-20,41,46-trione.

What is the SMILES notation for (1S,2R,4R,7S,10S,18R,21S,23S,24S,26R,28R,32R,36S,37S,39R,40S,44R,45S,47S,48R)-16-[(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]-36-[(3aR,4S,5S,7aR)-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-4-benzyl-47-hydroxy-24,37-dimethylspiro[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-30,1'-cyclopentane]-20,41,46-trione?

The canonical SMILES for (1S,2R,4R,7S,10S,18R,21S,23S,24S,26R,28R,32R,36S,37S,39R,40S,44R,45S,47S,48R)-16-[(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]-36-[(3aR,4S,5S,7aR)-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-4-benzyl-47-hydroxy-24,37-dimethylspiro[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-30,1'-cyclopentane]-20,41,46-trione is C[C@H]1[C@@H]2CCC[C@@H]2CC[C@@H]1[C@H]1C=C2C[C@H]3CC4(CCCC4)C[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,7S,10S,18R,21S,23S,24S,26R,28R,32R,36S,37S,39R,40S,44R,45S,47S,48R)-16-[(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]-36-[(3aR,4S,5S,7aR)-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-4-benzyl-47-hydroxy-24,37-dimethylspiro[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-30,1'-cyclopentane]-20,41,46-trione?

The InChIKey is YNWJNXJMLMHNBJ-BBHHGJJYSA-N. The full InChI is InChI=1S/C81H100N2O11/c1-43-55-13-9-12-46(55)18-22-56(43)60-32-53-31-54-36-75(25-7-8-26-75)40-76(54)35-51-34-73(2)79-52(21-17-50-39-90-63(64(50)79)33-58(62(85)38-84)48-19-23-57-49(30-48)24-27-83-42-82-37-61(57)83)20-16-47-15-14-45(28-44-10-5-4-6-11-44)29-59(47)78(81(73)70(92-81)72(89)93-79)66(51)77-41-91-71(88)68(76)80(53,77)94-74(60,3)67(77)65(86)69(78)87/h4-6,10-11,24,27,32,39,43,45-49,51-52,54-62,66-70,82,84-85,87H,7-9,12-15,17-19,21-23,25-26,28-31,33-38,40-42H2,1-3H3/t43-,45-,46+,47+,48+,49+,51-,52+,54-,55-,56-,57-,58-,59+,60+,61+,62+,66+,67+,68-,69+,70+,73-,74-,76+,77+,78-,79-,80?,81+/m0/s1.

What are the key properties of (1S,2R,4R,7S,10S,18R,21S,23S,24S,26R,28R,32R,36S,37S,39R,40S,44R,45S,47S,48R)-16-[(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]-36-[(3aR,4S,5S,7aR)-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-4-benzyl-47-hydroxy-24,37-dimethylspiro[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-30,1'-cyclopentane]-20,41,46-trione?

(1S,2R,4R,7S,10S,18R,21S,23S,24S,26R,28R,32R,36S,37S,39R,40S,44R,45S,47S,48R)-16-[(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]-36-[(3aR,4S,5S,7aR)-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-4-benzyl-47-hydroxy-24,37-dimethylspiro[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-30,1'-cyclopentane]-20,41,46-trione has a molecular weight of 1277.69 g/mol, XLogP of 10.99, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4R,7S,10S,18R,21S,23S,24S,26R,28R,32R,36S,37S,39R,40S,44R,45S,47S,48R)-16-[(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]-36-[(3aR,4S,5S,7aR)-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-4-benzyl-47-hydroxy-24,37-dimethylspiro[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-30,1'-cyclopentane]-20,41,46-trione is sourced from PubChem (CID 162954874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).