(1R,5S,6R,8S,9S,13R,17S,19R,21S,22R,25S,27R,28S,29S,31S,32R)-22-[2-[(2S,3S)-2-[(6aS,8R,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]-28-cyclohexyl-9-[(2S)-2-cyclopentylpropyl]-29-hydroxy-8,21-dimethyl-3,7,23,26-tetraoxadecacyclo[17.12.1.01,6.05,17.06,11.08,31.013,17.021,27.025,27.028,32]dotriacont-10-ene-4,24,30-trione

C63H84N2O11 — CID 162915895

About (1R,5S,6R,8S,9S,13R,17S,19R,21S,22R,25S,27R,28S,29S,31S,32R)-22-[2-[(2S,3S)-2-[(6aS,8R,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]-28-cyclohexyl-9-[(2S)-2-cyclopentylpropyl]-29-hydroxy-8,21-dimethyl-3,7,23,26-tetraoxadecacyclo[17.12.1.01,6.05,17.06,11.08,31.013,17.021,27.025,27.028,32]dotriacont-10-ene-4,24,30-trione

(1R,5S,6R,8S,9S,13R,17S,19R,21S,22R,25S,27R,28S,29S,31S,32R)-22-[2-[(2S,3S)-2-[(6aS,8R,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]-28-cyclohexyl-9-[(2S)-2-cyclopentylpropyl]-29-hydroxy-8,21-dimethyl-3,7,23,26-tetraoxadecacyclo[17.12.1.01,6.05,17.06,11.08,31.013,17.021,27.025,27.028,32]dotriacont-10-ene-4,24,30-trione (PubChem CID 162915895) has the molecular formula C63H84N2O11 and a molecular weight of 1045.37 g/mol. Its IUPAC name is (1R,5S,6R,8S,9S,13R,17S,19R,21S,22R,25S,27R,28S,29S,31S,32R)-22-[2-[(2S,3S)-2-[(6aS,8R,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]-28-cyclohexyl-9-[(2S)-2-cyclopentylpropyl]-29-hydroxy-8,21-dimethyl-3,7,23,26-tetraoxadecacyclo[17.12.1.01,6.05,17.06,11.08,31.013,17.021,27.025,27.028,32]dotriacont-10-ene-4,24,30-trione.

Molecular Properties

• Compound Name: (1R,5S,6R,8S,9S,13R,17S,19R,21S,22R,25S,27R,28S,29S,31S,32R)-22-[2-[(2S,3S)-2-[(6aS,8R,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]-28-cyclohexyl-9-[(2S)-2-cyclopentylpropyl]-29-hydroxy-8,21-dimethyl-3,7,23,26-tetraoxadecacyclo[17.12.1.01,6.05,17.06,11.08,31.013,17.021,27.025,27.028,32]dotriacont-10-ene-4,24,30-trione
• PubChem CID: 162915895
• Molecular Formula: C63H84N2O11
• Molecular Weight: 1045.37 g/mol
• Exact Mass: 1044.61
• IUPAC Name: (1R,5S,6R,8S,9S,13R,17S,19R,21S,22R,25S,27R,28S,29S,31S,32R)-22-[2-[(2S,3S)-2-[(6aS,8R,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]-28-cyclohexyl-9-[(2S)-2-cyclopentylpropyl]-29-hydroxy-8,21-dimethyl-3,7,23,26-tetraoxadecacyclo[17.12.1.01,6.05,17.06,11.08,31.013,17.021,27.025,27.028,32]dotriacont-10-ene-4,24,30-trione
• SMILES: C[C@@H](C[C@H]1C=C2C[C@H]3CCC[C@]34C[C@@H]3C[C@@]5(C)[C@H](c6ccoc6C[C@@H]([C@@H]6CC[C@@H]7[C@H](C=CN8CNC[C@@H]78)C6)[C@H](O)CO)OC(=O)[C@H]6O[C@]65[C@]5(C6CCCCC6)[C@H](O)C(=O)[C@@H]6[C@@]1(C)O[C@]21[C@H]4C(=O)OC[C@@]61[C@@H]35)C1CCCC1
• InChI: InChI=1S/C63H84N2O11/c1-33(34-10-7-8-11-34)22-40-25-41-24-39-14-9-19-59(39)28-37-27-57(2)53(43-18-21-72-47(43)26-44(46(67)30-66)35-15-16-42-36(23-35)17-20-65-32-64-29-45(42)65)74-56(71)54-63(57,75-54)61(38-12-5-4-6-13-38)49(37)60-31-73-55(70)51(59)62(41,60)76-58(40,3)50(60)48(68)52(61)69/h17-18,20-21,25,33-40,42,44-46,49-54,64,66-67,69H,4-16,19,22-24,26-32H2,1-3H3/t33-,35+,36+,37-,39+,40-,42+,44-,45-,46+,49+,50+,51-,52+,53-,54+,57-,58-,59-,60+,61-,62-,63+/m0/s1
• InChIKey: NQZBIOICGVPGOM-CQIUHOEBSA-N
• XLogP: 8.14
• TPSA: 180.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.37
LogP ≤ 5	8.14
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'}

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,8S,9S,13R,17S,19R,21S,22R,25S,27R,28S,29S,31S,32R)-22-[2-[(2S,3S)-2-[(6aS,8R,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]-28-cyclohexyl-9-[(2S)-2-cyclopentylpropyl]-29-hydroxy-8,21-dimethyl-3,7,23,26-tetraoxadecacyclo[17.12.1.01,6.05,17.06,11.08,31.013,17.021,27.025,27.028,32]dotriacont-10-ene-4,24,30-trione?

The IUPAC name of (1R,5S,6R,8S,9S,13R,17S,19R,21S,22R,25S,27R,28S,29S,31S,32R)-22-[2-[(2S,3S)-2-[(6aS,8R,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]-28-cyclohexyl-9-[(2S)-2-cyclopentylpropyl]-29-hydroxy-8,21-dimethyl-3,7,23,26-tetraoxadecacyclo[17.12.1.01,6.05,17.06,11.08,31.013,17.021,27.025,27.028,32]dotriacont-10-ene-4,24,30-trione (CID 162915895) is (1R,5S,6R,8S,9S,13R,17S,19R,21S,22R,25S,27R,28S,29S,31S,32R)-22-[2-[(2S,3S)-2-[(6aS,8R,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]-28-cyclohexyl-9-[(2S)-2-cyclopentylpropyl]-29-hydroxy-8,21-dimethyl-3,7,23,26-tetraoxadecacyclo[17.12.1.01,6.05,17.06,11.08,31.013,17.021,27.025,27.028,32]dotriacont-10-ene-4,24,30-trione.

What is the SMILES notation for (1R,5S,6R,8S,9S,13R,17S,19R,21S,22R,25S,27R,28S,29S,31S,32R)-22-[2-[(2S,3S)-2-[(6aS,8R,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]-28-cyclohexyl-9-[(2S)-2-cyclopentylpropyl]-29-hydroxy-8,21-dimethyl-3,7,23,26-tetraoxadecacyclo[17.12.1.01,6.05,17.06,11.08,31.013,17.021,27.025,27.028,32]dotriacont-10-ene-4,24,30-trione?

The canonical SMILES for (1R,5S,6R,8S,9S,13R,17S,19R,21S,22R,25S,27R,28S,29S,31S,32R)-22-[2-[(2S,3S)-2-[(6aS,8R,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]-28-cyclohexyl-9-[(2S)-2-cyclopentylpropyl]-29-hydroxy-8,21-dimethyl-3,7,23,26-tetraoxadecacyclo[17.12.1.01,6.05,17.06,11.08,31.013,17.021,27.025,27.028,32]dotriacont-10-ene-4,24,30-trione is C[C@@H](C[C@H]1C=C2C[C@H]3CCC[C@]34C[C@@H]3C[C@@]5(C)[C@H](c6ccoc6C[C@@H]([C@@H]6CC[C@@H]7[C@H](C=CN8CNC[C@@H]78)C6)[C@H](O)CO)OC(=O)[C@H]6O[C@]65[C@]5(C6CCCCC6)[C@H](O)C(=O)[C@@H]6[C@@]1(C)O[C@]21[C@H]4C(=O)OC[C@@]61[C@@H]35)C1CCCC1.

What is the InChIKey of (1R,5S,6R,8S,9S,13R,17S,19R,21S,22R,25S,27R,28S,29S,31S,32R)-22-[2-[(2S,3S)-2-[(6aS,8R,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]-28-cyclohexyl-9-[(2S)-2-cyclopentylpropyl]-29-hydroxy-8,21-dimethyl-3,7,23,26-tetraoxadecacyclo[17.12.1.01,6.05,17.06,11.08,31.013,17.021,27.025,27.028,32]dotriacont-10-ene-4,24,30-trione?

The InChIKey is NQZBIOICGVPGOM-CQIUHOEBSA-N. The full InChI is InChI=1S/C63H84N2O11/c1-33(34-10-7-8-11-34)22-40-25-41-24-39-14-9-19-59(39)28-37-27-57(2)53(43-18-21-72-47(43)26-44(46(67)30-66)35-15-16-42-36(23-35)17-20-65-32-64-29-45(42)65)74-56(71)54-63(57,75-54)61(38-12-5-4-6-13-38)49(37)60-31-73-55(70)51(59)62(41,60)76-58(40,3)50(60)48(68)52(61)69/h17-18,20-21,25,33-40,42,44-46,49-54,64,66-67,69H,4-16,19,22-24,26-32H2,1-3H3/t33-,35+,36+,37-,39+,40-,42+,44-,45-,46+,49+,50+,51-,52+,53-,54+,57-,58-,59-,60+,61-,62-,63+/m0/s1.

What are the key properties of (1R,5S,6R,8S,9S,13R,17S,19R,21S,22R,25S,27R,28S,29S,31S,32R)-22-[2-[(2S,3S)-2-[(6aS,8R,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]-28-cyclohexyl-9-[(2S)-2-cyclopentylpropyl]-29-hydroxy-8,21-dimethyl-3,7,23,26-tetraoxadecacyclo[17.12.1.01,6.05,17.06,11.08,31.013,17.021,27.025,27.028,32]dotriacont-10-ene-4,24,30-trione?

(1R,5S,6R,8S,9S,13R,17S,19R,21S,22R,25S,27R,28S,29S,31S,32R)-22-[2-[(2S,3S)-2-[(6aS,8R,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]-28-cyclohexyl-9-[(2S)-2-cyclopentylpropyl]-29-hydroxy-8,21-dimethyl-3,7,23,26-tetraoxadecacyclo[17.12.1.01,6.05,17.06,11.08,31.013,17.021,27.025,27.028,32]dotriacont-10-ene-4,24,30-trione has a molecular weight of 1045.37 g/mol, XLogP of 8.14, 10 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,13R,17S,19R,21S,22R,25S,27R,28S,29S,31S,32R)-22-[2-[(2S,3S)-2-[(6aS,8R,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]-28-cyclohexyl-9-[(2S)-2-cyclopentylpropyl]-29-hydroxy-8,21-dimethyl-3,7,23,26-tetraoxadecacyclo[17.12.1.01,6.05,17.06,11.08,31.013,17.021,27.025,27.028,32]dotriacont-10-ene-4,24,30-trione is sourced from PubChem (CID 162915895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).