[(1S)-2-hydroxy-2-methyl-1-[(18S)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate

C35H54O7 — CID 144550599

About [(1S)-2-hydroxy-2-methyl-1-[(18S)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate

[(1S)-2-hydroxy-2-methyl-1-[(18S)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate (PubChem CID 144550599) has the molecular formula C35H54O7 and a molecular weight of 586.81 g/mol. Its IUPAC name is [(1S)-2-hydroxy-2-methyl-1-[(18S)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate.

Molecular Properties

• Compound Name: [(1S)-2-hydroxy-2-methyl-1-[(18S)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
• PubChem CID: 144550599
• Molecular Formula: C35H54O7
• Molecular Weight: 586.81 g/mol
• Exact Mass: 586.39
• IUPAC Name: [(1S)-2-hydroxy-2-methyl-1-[(18S)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
• SMILES: CC(=O)O[C@@H](C1CCC2C(O1)C(=O)C1C3CCC4C(C)(C)[C@@H](OC5CCCCO5)CCC45CC35CCC21C)C(C)(C)O
• InChI: InChI=1S/C35H54O7/c1-20(36)40-30(32(4,5)38)23-12-10-22-29(41-23)28(37)27-21-11-13-24-31(2,3)25(42-26-9-7-8-18-39-26)14-15-35(24)19-34(21,35)17-16-33(22,27)6/h21-27,29-30,38H,7-19H2,1-6H3/t21?,22?,23?,24?,25-,26?,27?,29?,30-,33?,34?,35?/m0/s1
• InChIKey: FXGCSBWVSJADFH-OIKQDPHFSA-N
• XLogP: 5.99
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.81
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-hydroxy-2-methyl-1-[(18S)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate?

The IUPAC name of [(1S)-2-hydroxy-2-methyl-1-[(18S)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate (CID 144550599) is [(1S)-2-hydroxy-2-methyl-1-[(18S)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate.

What is the SMILES notation for [(1S)-2-hydroxy-2-methyl-1-[(18S)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate?

The canonical SMILES for [(1S)-2-hydroxy-2-methyl-1-[(18S)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate is CC(=O)O[C@@H](C1CCC2C(O1)C(=O)C1C3CCC4C(C)(C)[C@@H](OC5CCCCO5)CCC45CC35CCC21C)C(C)(C)O.

What is the InChIKey of [(1S)-2-hydroxy-2-methyl-1-[(18S)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate?

The InChIKey is FXGCSBWVSJADFH-OIKQDPHFSA-N. The full InChI is InChI=1S/C35H54O7/c1-20(36)40-30(32(4,5)38)23-12-10-22-29(41-23)28(37)27-21-11-13-24-31(2,3)25(42-26-9-7-8-18-39-26)14-15-35(24)19-34(21,35)17-16-33(22,27)6/h21-27,29-30,38H,7-19H2,1-6H3/t21?,22?,23?,24?,25-,26?,27?,29?,30-,33?,34?,35?/m0/s1.

What are the key properties of [(1S)-2-hydroxy-2-methyl-1-[(18S)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate?

[(1S)-2-hydroxy-2-methyl-1-[(18S)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate has a molecular weight of 586.81 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-hydroxy-2-methyl-1-[(18S)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate is sourced from PubChem (CID 144550599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).