13-cyclohexyl-19-[2-[2-(1,2-dihydroxyethyl)-6-imidazolidin-4-ylhexyl]furan-3-yl]-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione

C46H66N2O11 — CID 162836130

About 13-cyclohexyl-19-[2-[2-(1,2-dihydroxyethyl)-6-imidazolidin-4-ylhexyl]furan-3-yl]-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione

13-cyclohexyl-19-[2-[2-(1,2-dihydroxyethyl)-6-imidazolidin-4-ylhexyl]furan-3-yl]-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione (PubChem CID 162836130) has the molecular formula C46H66N2O11 and a molecular weight of 823.04 g/mol. Its IUPAC name is 13-cyclohexyl-19-[2-[2-(1,2-dihydroxyethyl)-6-imidazolidin-4-ylhexyl]furan-3-yl]-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione.

Molecular Properties

• Compound Name: 13-cyclohexyl-19-[2-[2-(1,2-dihydroxyethyl)-6-imidazolidin-4-ylhexyl]furan-3-yl]-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
• PubChem CID: 162836130
• Molecular Formula: C46H66N2O11
• Molecular Weight: 823.04 g/mol
• Exact Mass: 822.47
• IUPAC Name: 13-cyclohexyl-19-[2-[2-(1,2-dihydroxyethyl)-6-imidazolidin-4-ylhexyl]furan-3-yl]-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
• SMILES: CC1(C)OC2C3(CCCC3)C(=O)OCC23C1C(=O)C(O)C1(C2CCCCC2)C3CCC2(C)C(c3ccoc3CC(CCCCC3CNCN3)C(O)CO)OC(=O)C3OC321
• InChI: InChI=1S/C46H66N2O11/c1-41(2)34-33(51)35(52)45(27-12-5-4-6-13-27)32(44(34)24-56-40(54)43(39(44)59-41)17-9-10-18-43)15-19-42(3)36(57-38(53)37-46(42,45)58-37)29-16-20-55-31(29)21-26(30(50)23-49)11-7-8-14-28-22-47-25-48-28/h16,20,26-28,30,32,34-37,39,47-50,52H,4-15,17-19,21-25H2,1-3H3
• InChIKey: XJMZUVSBDHDINA-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 189.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.04
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-19-[2-[2-(1,2-dihydroxyethyl)-6-imidazolidin-4-ylhexyl]furan-3-yl]-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?

The IUPAC name of 13-cyclohexyl-19-[2-[2-(1,2-dihydroxyethyl)-6-imidazolidin-4-ylhexyl]furan-3-yl]-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione (CID 162836130) is 13-cyclohexyl-19-[2-[2-(1,2-dihydroxyethyl)-6-imidazolidin-4-ylhexyl]furan-3-yl]-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione.

What is the SMILES notation for 13-cyclohexyl-19-[2-[2-(1,2-dihydroxyethyl)-6-imidazolidin-4-ylhexyl]furan-3-yl]-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?

The canonical SMILES for 13-cyclohexyl-19-[2-[2-(1,2-dihydroxyethyl)-6-imidazolidin-4-ylhexyl]furan-3-yl]-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione is CC1(C)OC2C3(CCCC3)C(=O)OCC23C1C(=O)C(O)C1(C2CCCCC2)C3CCC2(C)C(c3ccoc3CC(CCCCC3CNCN3)C(O)CO)OC(=O)C3OC321.

What is the InChIKey of 13-cyclohexyl-19-[2-[2-(1,2-dihydroxyethyl)-6-imidazolidin-4-ylhexyl]furan-3-yl]-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?

The InChIKey is XJMZUVSBDHDINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H66N2O11/c1-41(2)34-33(51)35(52)45(27-12-5-4-6-13-27)32(44(34)24-56-40(54)43(39(44)59-41)17-9-10-18-43)15-19-42(3)36(57-38(53)37-46(42,45)58-37)29-16-20-55-31(29)21-26(30(50)23-49)11-7-8-14-28-22-47-25-48-28/h16,20,26-28,30,32,34-37,39,47-50,52H,4-15,17-19,21-25H2,1-3H3.

What are the key properties of 13-cyclohexyl-19-[2-[2-(1,2-dihydroxyethyl)-6-imidazolidin-4-ylhexyl]furan-3-yl]-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?

13-cyclohexyl-19-[2-[2-(1,2-dihydroxyethyl)-6-imidazolidin-4-ylhexyl]furan-3-yl]-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione has a molecular weight of 823.04 g/mol, XLogP of 4.43, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-19-[2-[2-(1,2-dihydroxyethyl)-6-imidazolidin-4-ylhexyl]furan-3-yl]-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione is sourced from PubChem (CID 162836130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).