20-benzyl-27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione

C41H44O9 — CID 163095299

About 20-benzyl-27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione

20-benzyl-27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione (PubChem CID 163095299) has the molecular formula C41H44O9 and a molecular weight of 680.79 g/mol. Its IUPAC name is 20-benzyl-27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione.

Molecular Properties

• Compound Name: 20-benzyl-27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione
• PubChem CID: 163095299
• Molecular Formula: C41H44O9
• Molecular Weight: 680.79 g/mol
• Exact Mass: 680.30
• IUPAC Name: 20-benzyl-27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione
• SMILES: CC1(C)OC2CC(=O)OCC23C1C(=O)C(O)C12C4CC(Cc5ccccc5)CCC4C#CCC4(c5ccoc5)OC(=O)C5OC51C4(C)CCC32
• InChI: InChI=1S/C41H44O9/c1-36(2)32-31(43)33(44)40-27-19-24(18-23-8-5-4-6-9-23)11-12-25(27)10-7-15-39(26-14-17-46-21-26)37(3,41(40)34(49-41)35(45)50-39)16-13-28(40)38(32)22-47-30(42)20-29(38)48-36/h4-6,8-9,14,17,21,24-25,27-29,32-34,44H,11-13,15-16,18-20,22H2,1-3H3
• InChIKey: ICCNDXAUSJXXQC-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 124.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.79
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-benzyl-27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione?

The IUPAC name of 20-benzyl-27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione (CID 163095299) is 20-benzyl-27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione.

What is the SMILES notation for 20-benzyl-27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione?

The canonical SMILES for 20-benzyl-27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione is CC1(C)OC2CC(=O)OCC23C1C(=O)C(O)C12C4CC(Cc5ccccc5)CCC4C#CCC4(c5ccoc5)OC(=O)C5OC51C4(C)CCC32.

What is the InChIKey of 20-benzyl-27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione?

The InChIKey is ICCNDXAUSJXXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44O9/c1-36(2)32-31(43)33(44)40-27-19-24(18-23-8-5-4-6-9-23)11-12-25(27)10-7-15-39(26-14-17-46-21-26)37(3,41(40)34(49-41)35(45)50-39)16-13-28(40)38(32)22-47-30(42)20-29(38)48-36/h4-6,8-9,14,17,21,24-25,27-29,32-34,44H,11-13,15-16,18-20,22H2,1-3H3.

What are the key properties of 20-benzyl-27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione?

20-benzyl-27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione has a molecular weight of 680.79 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 20-benzyl-27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione is sourced from PubChem (CID 163095299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).