19-[2-[2-(1,2-dihydroxyethyl)pentyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione

C33H44O11 — CID 162942306

About 19-[2-[2-(1,2-dihydroxyethyl)pentyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione

19-[2-[2-(1,2-dihydroxyethyl)pentyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (PubChem CID 162942306) has the molecular formula C33H44O11 and a molecular weight of 616.70 g/mol. Its IUPAC name is 19-[2-[2-(1,2-dihydroxyethyl)pentyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione.

Molecular Properties

• Compound Name: 19-[2-[2-(1,2-dihydroxyethyl)pentyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
• PubChem CID: 162942306
• Molecular Formula: C33H44O11
• Molecular Weight: 616.70 g/mol
• Exact Mass: 616.29
• IUPAC Name: 19-[2-[2-(1,2-dihydroxyethyl)pentyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
• SMILES: CCCC(Cc1occc1C1OC(=O)C2OC23C1(C)CCC1C24COC(=O)CC2OC(C)(C)C4C(=O)C(O)C13C)C(O)CO
• InChI: InChI=1S/C33H44O11/c1-6-7-16(18(35)14-34)12-19-17(9-11-40-19)26-30(4)10-8-20-31(5,33(30)27(44-33)28(39)42-26)25(38)23(37)24-29(2,3)43-21-13-22(36)41-15-32(20,21)24/h9,11,16,18,20-21,24-27,34-35,38H,6-8,10,12-15H2,1-5H3
• InChIKey: GTTYBINEAIAYPC-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 165.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.70
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 19-[2-[2-(1,2-dihydroxyethyl)pentyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (CID 162942306) is 19-[2-[2-(1,2-dihydroxyethyl)pentyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione.

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

The canonical SMILES for 19-[2-[2-(1,2-dihydroxyethyl)pentyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione is CCCC(Cc1occc1C1OC(=O)C2OC23C1(C)CCC1C24COC(=O)CC2OC(C)(C)C4C(=O)C(O)C13C)C(O)CO.

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

The InChIKey is GTTYBINEAIAYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O11/c1-6-7-16(18(35)14-34)12-19-17(9-11-40-19)26-30(4)10-8-20-31(5,33(30)27(44-33)28(39)42-26)25(38)23(37)24-29(2,3)43-21-13-22(36)41-15-32(20,21)24/h9,11,16,18,20-21,24-27,34-35,38H,6-8,10,12-15H2,1-5H3.

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

19-[2-[2-(1,2-dihydroxyethyl)pentyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione has a molecular weight of 616.70 g/mol, XLogP of 2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[2-[2-(1,2-dihydroxyethyl)pentyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione is sourced from PubChem (CID 162942306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).