11-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-5-(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 162823704

About 11-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-5-(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

11-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-5-(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 162823704) has the molecular formula C77H98N2O11 and a molecular weight of 1227.63 g/mol. Its IUPAC name is 11-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-5-(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: 11-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-5-(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: 162823704
• Molecular Formula: C77H98N2O11
• Molecular Weight: 1227.63 g/mol
• Exact Mass: 1226.72
• IUPAC Name: 11-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-5-(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: CC12CC3C4CCC5C6(CCCC6)CCC56CCC5CC7=CCC8(C9CCCCC9)OC79C(C(=O)OCC97C8C(=O)C(O)C(C8CCCC(Cc9ccccc9)C8)(C37)C13OC3C(=O)OC2c1ccoc1CC(C(O)CO)C1CCC2C(C=CN3CNCC23)C1)C546
• 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
• InChIKey: CISLOQSBBQXNDE-UHFFFAOYSA-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 11-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-5-(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 11-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-5-(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 162823704) is 11-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-5-(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 11-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-5-(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 11-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-5-(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 CC12CC3C4CCC5C6(CCCC6)CCC56CCC5CC7=CCC8(C9CCCCC9)OC79C(C(=O)OCC97C8C(=O)C(O)C(C8CCCC(Cc9ccccc9)C8)(C37)C13OC3C(=O)OC2c1ccoc1CC(C(O)CO)C1CCC2C(C=CN3CNCC23)C1)C546.

What is the InChIKey of 11-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-5-(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-UHFFFAOYSA-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.

What are the key properties of 11-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-5-(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?

11-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-5-(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 11-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-5-(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 162823704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).