(1R,2S,4S,5S,6R,8S,11R,12S,14S,15R,16R,20S,21S,22S,25S,29R,32R,38R)-11-[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]-5-[(1R,3R)-3-benzylcyclohexyl]-1-cyclohexyl-4-hydroxy-12-methylspiro[7,10,18,37-tetraoxadodecacyclo[18.16.2.02,16.05,15.06,8.06,12.014,22.016,38.021,29.021,32.025,29.034,38]octatriacont-34-ene-26,1'-cyclopentane]-3,9,19-trione

C77H98N2O11 — CID 162823705

About (1R,2S,4S,5S,6R,8S,11R,12S,14S,15R,16R,20S,21S,22S,25S,29R,32R,38R)-11-[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]-5-[(1R,3R)-3-benzylcyclohexyl]-1-cyclohexyl-4-hydroxy-12-methylspiro[7,10,18,37-tetraoxadodecacyclo[18.16.2.02,16.05,15.06,8.06,12.014,22.016,38.021,29.021,32.025,29.034,38]octatriacont-34-ene-26,1'-cyclopentane]-3,9,19-trione

(1R,2S,4S,5S,6R,8S,11R,12S,14S,15R,16R,20S,21S,22S,25S,29R,32R,38R)-11-[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]-5-[(1R,3R)-3-benzylcyclohexyl]-1-cyclohexyl-4-hydroxy-12-methylspiro[7,10,18,37-tetraoxadodecacyclo[18.16.2.02,16.05,15.06,8.06,12.014,22.016,38.021,29.021,32.025,29.034,38]octatriacont-34-ene-26,1'-cyclopentane]-3,9,19-trione (PubChem CID 162823705) has the molecular formula C77H98N2O11 and a molecular weight of 1227.63 g/mol. Its IUPAC name is (1R,2S,4S,5S,6R,8S,11R,12S,14S,15R,16R,20S,21S,22S,25S,29R,32R,38R)-11-[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]-5-[(1R,3R)-3-benzylcyclohexyl]-1-cyclohexyl-4-hydroxy-12-methylspiro[7,10,18,37-tetraoxadodecacyclo[18.16.2.02,16.05,15.06,8.06,12.014,22.016,38.021,29.021,32.025,29.034,38]octatriacont-34-ene-26,1'-cyclopentane]-3,9,19-trione.

Molecular Properties

• Compound Name: (1R,2S,4S,5S,6R,8S,11R,12S,14S,15R,16R,20S,21S,22S,25S,29R,32R,38R)-11-[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]-5-[(1R,3R)-3-benzylcyclohexyl]-1-cyclohexyl-4-hydroxy-12-methylspiro[7,10,18,37-tetraoxadodecacyclo[18.16.2.02,16.05,15.06,8.06,12.014,22.016,38.021,29.021,32.025,29.034,38]octatriacont-34-ene-26,1'-cyclopentane]-3,9,19-trione
• PubChem CID: 162823705
• Molecular Formula: C77H98N2O11
• Molecular Weight: 1227.63 g/mol
• Exact Mass: 1226.72
• IUPAC Name: (1R,2S,4S,5S,6R,8S,11R,12S,14S,15R,16R,20S,21S,22S,25S,29R,32R,38R)-11-[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]-5-[(1R,3R)-3-benzylcyclohexyl]-1-cyclohexyl-4-hydroxy-12-methylspiro[7,10,18,37-tetraoxadodecacyclo[18.16.2.02,16.05,15.06,8.06,12.014,22.016,38.021,29.021,32.025,29.034,38]octatriacont-34-ene-26,1'-cyclopentane]-3,9,19-trione
• SMILES: C[C@@]12C[C@@H]3[C@@H]4[C@@]56COC(=O)[C@H]7[C@@]89[C@H](CC[C@]8%10CCC8(CCCC8)[C@@H]%10CC[C@@H]39)CC3=CC[C@](C8CCCCC8)(O[C@@]375)[C@H]6C(=O)[C@@H](O)[C@@]4([C@@H]3CCC[C@@H](Cc4ccccc4)C3)[C@]13O[C@@H]3C(=O)O[C@H]2c1ccoc1C[C@@H]([C@H]1CC[C@H]2[C@H](C=CN3CNC[C@H]23)C1)[C@H](O)CO
• InChI: InChI=1S/C77H98N2O11/c1-69-38-54-55-19-20-59-70(25-8-9-26-70)29-30-71(59)27-21-49-36-50-22-28-73(47-14-6-3-7-15-47)62-60(82)64(83)75(48-16-10-13-44(34-48)33-43-11-4-2-5-12-43,61(54)72(62)41-87-67(84)63(74(49,55)71)76(50,72)90-73)77(69)66(89-77)68(85)88-65(69)52-24-32-86-58(52)37-53(57(81)40-80)45-17-18-51-46(35-45)23-31-79-42-78-39-56(51)79/h2,4-5,11-12,22-24,31-32,44-49,51,53-57,59,61-66,78,80-81,83H,3,6-10,13-21,25-30,33-42H2,1H3/t44-,45-,46+,48+,49+,51-,53-,54-,55-,56+,57+,59-,61+,62-,63-,64+,65-,66+,69-,71+,72+,73+,74-,75-,76-,77+/m0/s1
• InChIKey: CISLOQSBBQXNDE-XDNNMPKKSA-N
• XLogP: 11.31
• TPSA: 180.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1227.63
LogP ≤ 5	11.31
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,2S,4S,5S,6R,8S,11R,12S,14S,15R,16R,20S,21S,22S,25S,29R,32R,38R)-11-[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]-5-[(1R,3R)-3-benzylcyclohexyl]-1-cyclohexyl-4-hydroxy-12-methylspiro[7,10,18,37-tetraoxadodecacyclo[18.16.2.02,16.05,15.06,8.06,12.014,22.016,38.021,29.021,32.025,29.034,38]octatriacont-34-ene-26,1'-cyclopentane]-3,9,19-trione?

The IUPAC name of (1R,2S,4S,5S,6R,8S,11R,12S,14S,15R,16R,20S,21S,22S,25S,29R,32R,38R)-11-[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]-5-[(1R,3R)-3-benzylcyclohexyl]-1-cyclohexyl-4-hydroxy-12-methylspiro[7,10,18,37-tetraoxadodecacyclo[18.16.2.02,16.05,15.06,8.06,12.014,22.016,38.021,29.021,32.025,29.034,38]octatriacont-34-ene-26,1'-cyclopentane]-3,9,19-trione (CID 162823705) is (1R,2S,4S,5S,6R,8S,11R,12S,14S,15R,16R,20S,21S,22S,25S,29R,32R,38R)-11-[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]-5-[(1R,3R)-3-benzylcyclohexyl]-1-cyclohexyl-4-hydroxy-12-methylspiro[7,10,18,37-tetraoxadodecacyclo[18.16.2.02,16.05,15.06,8.06,12.014,22.016,38.021,29.021,32.025,29.034,38]octatriacont-34-ene-26,1'-cyclopentane]-3,9,19-trione.

What is the SMILES notation for (1R,2S,4S,5S,6R,8S,11R,12S,14S,15R,16R,20S,21S,22S,25S,29R,32R,38R)-11-[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]-5-[(1R,3R)-3-benzylcyclohexyl]-1-cyclohexyl-4-hydroxy-12-methylspiro[7,10,18,37-tetraoxadodecacyclo[18.16.2.02,16.05,15.06,8.06,12.014,22.016,38.021,29.021,32.025,29.034,38]octatriacont-34-ene-26,1'-cyclopentane]-3,9,19-trione?

The canonical SMILES for (1R,2S,4S,5S,6R,8S,11R,12S,14S,15R,16R,20S,21S,22S,25S,29R,32R,38R)-11-[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]-5-[(1R,3R)-3-benzylcyclohexyl]-1-cyclohexyl-4-hydroxy-12-methylspiro[7,10,18,37-tetraoxadodecacyclo[18.16.2.02,16.05,15.06,8.06,12.014,22.016,38.021,29.021,32.025,29.034,38]octatriacont-34-ene-26,1'-cyclopentane]-3,9,19-trione is C[C@@]12C[C@@H]3[C@@H]4[C@@]56COC(=O)[C@H]7[C@@]89[C@H](CC[C@]8%10CCC8(CCCC8)[C@@H]%10CC[C@@H]39)CC3=CC[C@](C8CCCCC8)(O[C@@]375)[C@H]6C(=O)[C@@H](O)[C@@]4([C@@H]3CCC[C@@H](Cc4ccccc4)C3)[C@]13O[C@@H]3C(=O)O[C@H]2c1ccoc1C[C@@H]([C@H]1CC[C@H]2[C@H](C=CN3CNC[C@H]23)C1)[C@H](O)CO.

What is the InChIKey of (1R,2S,4S,5S,6R,8S,11R,12S,14S,15R,16R,20S,21S,22S,25S,29R,32R,38R)-11-[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]-5-[(1R,3R)-3-benzylcyclohexyl]-1-cyclohexyl-4-hydroxy-12-methylspiro[7,10,18,37-tetraoxadodecacyclo[18.16.2.02,16.05,15.06,8.06,12.014,22.016,38.021,29.021,32.025,29.034,38]octatriacont-34-ene-26,1'-cyclopentane]-3,9,19-trione?

The InChIKey is CISLOQSBBQXNDE-XDNNMPKKSA-N. The full InChI is InChI=1S/C77H98N2O11/c1-69-38-54-55-19-20-59-70(25-8-9-26-70)29-30-71(59)27-21-49-36-50-22-28-73(47-14-6-3-7-15-47)62-60(82)64(83)75(48-16-10-13-44(34-48)33-43-11-4-2-5-12-43,61(54)72(62)41-87-67(84)63(74(49,55)71)76(50,72)90-73)77(69)66(89-77)68(85)88-65(69)52-24-32-86-58(52)37-53(57(81)40-80)45-17-18-51-46(35-45)23-31-79-42-78-39-56(51)79/h2,4-5,11-12,22-24,31-32,44-49,51,53-57,59,61-66,78,80-81,83H,3,6-10,13-21,25-30,33-42H2,1H3/t44-,45-,46+,48+,49+,51-,53-,54-,55-,56+,57+,59-,61+,62-,63-,64+,65-,66+,69-,71+,72+,73+,74-,75-,76-,77+/m0/s1.

What are the key properties of (1R,2S,4S,5S,6R,8S,11R,12S,14S,15R,16R,20S,21S,22S,25S,29R,32R,38R)-11-[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]-5-[(1R,3R)-3-benzylcyclohexyl]-1-cyclohexyl-4-hydroxy-12-methylspiro[7,10,18,37-tetraoxadodecacyclo[18.16.2.02,16.05,15.06,8.06,12.014,22.016,38.021,29.021,32.025,29.034,38]octatriacont-34-ene-26,1'-cyclopentane]-3,9,19-trione?

(1R,2S,4S,5S,6R,8S,11R,12S,14S,15R,16R,20S,21S,22S,25S,29R,32R,38R)-11-[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]-5-[(1R,3R)-3-benzylcyclohexyl]-1-cyclohexyl-4-hydroxy-12-methylspiro[7,10,18,37-tetraoxadodecacyclo[18.16.2.02,16.05,15.06,8.06,12.014,22.016,38.021,29.021,32.025,29.034,38]octatriacont-34-ene-26,1'-cyclopentane]-3,9,19-trione has a molecular weight of 1227.63 g/mol, XLogP of 11.31, 10 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,8S,11R,12S,14S,15R,16R,20S,21S,22S,25S,29R,32R,38R)-11-[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]-5-[(1R,3R)-3-benzylcyclohexyl]-1-cyclohexyl-4-hydroxy-12-methylspiro[7,10,18,37-tetraoxadodecacyclo[18.16.2.02,16.05,15.06,8.06,12.014,22.016,38.021,29.021,32.025,29.034,38]octatriacont-34-ene-26,1'-cyclopentane]-3,9,19-trione is sourced from PubChem (CID 162823705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).