3-(3,17-dihydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl)-5-(3-hydroxy-2-methylprop-1-enyl)oxolan-2-one

C38H50O6 — CID 73073045

About 3-(3,17-dihydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl)-5-(3-hydroxy-2-methylprop-1-enyl)oxolan-2-one

3-(3,17-dihydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl)-5-(3-hydroxy-2-methylprop-1-enyl)oxolan-2-one (PubChem CID 73073045) has the molecular formula C38H50O6 and a molecular weight of 602.81 g/mol. Its IUPAC name is 3-(3,17-dihydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl)-5-(3-hydroxy-2-methylprop-1-enyl)oxolan-2-one.

Molecular Properties

• Compound Name: 3-(3,17-dihydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl)-5-(3-hydroxy-2-methylprop-1-enyl)oxolan-2-one
• PubChem CID: 73073045
• Molecular Formula: C38H50O6
• Molecular Weight: 602.81 g/mol
• Exact Mass: 602.36
• IUPAC Name: 3-(3,17-dihydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl)-5-(3-hydroxy-2-methylprop-1-enyl)oxolan-2-one
• SMILES: CC(=CC1CC(C2CCC34CC23C(O)CC2C3(C)CC=C5CC(c6ccccc6)OCC5(C)C3CC(O)C24C)C(=O)O1)CO
• InChI: InChI=1S/C38H50O6/c1-22(19-39)14-25-16-26(33(42)44-25)27-11-13-37-20-38(27,37)32(41)18-30-34(2)12-10-24-15-28(23-8-6-5-7-9-23)43-21-35(24,3)29(34)17-31(40)36(30,37)4/h5-10,14,25-32,39-41H,11-13,15-21H2,1-4H3
• InChIKey: OGIKSTYGXSTZFU-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.81
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,17-dihydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl)-5-(3-hydroxy-2-methylprop-1-enyl)oxolan-2-one?

The IUPAC name of 3-(3,17-dihydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl)-5-(3-hydroxy-2-methylprop-1-enyl)oxolan-2-one (CID 73073045) is 3-(3,17-dihydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl)-5-(3-hydroxy-2-methylprop-1-enyl)oxolan-2-one.

What is the SMILES notation for 3-(3,17-dihydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl)-5-(3-hydroxy-2-methylprop-1-enyl)oxolan-2-one?

The canonical SMILES for 3-(3,17-dihydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl)-5-(3-hydroxy-2-methylprop-1-enyl)oxolan-2-one is CC(=CC1CC(C2CCC34CC23C(O)CC2C3(C)CC=C5CC(c6ccccc6)OCC5(C)C3CC(O)C24C)C(=O)O1)CO.

What is the InChIKey of 3-(3,17-dihydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl)-5-(3-hydroxy-2-methylprop-1-enyl)oxolan-2-one?

The InChIKey is OGIKSTYGXSTZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50O6/c1-22(19-39)14-25-16-26(33(42)44-25)27-11-13-37-20-38(27,37)32(41)18-30-34(2)12-10-24-15-28(23-8-6-5-7-9-23)43-21-35(24,3)29(34)17-31(40)36(30,37)4/h5-10,14,25-32,39-41H,11-13,15-21H2,1-4H3.

What are the key properties of 3-(3,17-dihydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl)-5-(3-hydroxy-2-methylprop-1-enyl)oxolan-2-one?

3-(3,17-dihydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl)-5-(3-hydroxy-2-methylprop-1-enyl)oxolan-2-one has a molecular weight of 602.81 g/mol, XLogP of 5.92, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,17-dihydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl)-5-(3-hydroxy-2-methylprop-1-enyl)oxolan-2-one is sourced from PubChem (CID 73073045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).