[(1S)-2-hydroxy-1-[(1S)-11-hydroxy-4,17,17-trimethyl-18-[3-oxo-1-(2-oxoethoxy)propoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate

C35H54O9 — CID 144551382

About [(1S)-2-hydroxy-1-[(1S)-11-hydroxy-4,17,17-trimethyl-18-[3-oxo-1-(2-oxoethoxy)propoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate

[(1S)-2-hydroxy-1-[(1S)-11-hydroxy-4,17,17-trimethyl-18-[3-oxo-1-(2-oxoethoxy)propoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate (PubChem CID 144551382) has the molecular formula C35H54O9 and a molecular weight of 618.81 g/mol. Its IUPAC name is [(1S)-2-hydroxy-1-[(1S)-11-hydroxy-4,17,17-trimethyl-18-[3-oxo-1-(2-oxoethoxy)propoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate.

Molecular Properties

• Compound Name: [(1S)-2-hydroxy-1-[(1S)-11-hydroxy-4,17,17-trimethyl-18-[3-oxo-1-(2-oxoethoxy)propoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
• PubChem CID: 144551382
• Molecular Formula: C35H54O9
• Molecular Weight: 618.81 g/mol
• Exact Mass: 618.38
• IUPAC Name: [(1S)-2-hydroxy-1-[(1S)-11-hydroxy-4,17,17-trimethyl-18-[3-oxo-1-(2-oxoethoxy)propoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
• SMILES: CC(=O)O[C@@H](C1CCC2C(O1)C(O)C1C3CCC4C(C)(C)C(OC(CC=O)OCC=O)CCC45C[C@@]35CCC21C)C(C)(C)O
• InChI: InChI=1S/C35H54O9/c1-20(38)42-30(32(4,5)40)23-9-7-22-29(43-23)28(39)27-21-8-10-24-31(2,3)25(44-26(12-16-36)41-18-17-37)11-13-35(24)19-34(21,35)15-14-33(22,27)6/h16-17,21-30,39-40H,7-15,18-19H2,1-6H3/t21?,22?,23?,24?,25?,26?,27?,28?,29?,30-,33?,34-,35?/m0/s1
• InChIKey: QFSXZZAERSGDSD-KPXWDDMLSA-N
• XLogP: 4.38
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.81
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-hydroxy-1-[(1S)-11-hydroxy-4,17,17-trimethyl-18-[3-oxo-1-(2-oxoethoxy)propoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate?

The IUPAC name of [(1S)-2-hydroxy-1-[(1S)-11-hydroxy-4,17,17-trimethyl-18-[3-oxo-1-(2-oxoethoxy)propoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate (CID 144551382) is [(1S)-2-hydroxy-1-[(1S)-11-hydroxy-4,17,17-trimethyl-18-[3-oxo-1-(2-oxoethoxy)propoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate.

What is the SMILES notation for [(1S)-2-hydroxy-1-[(1S)-11-hydroxy-4,17,17-trimethyl-18-[3-oxo-1-(2-oxoethoxy)propoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate?

The canonical SMILES for [(1S)-2-hydroxy-1-[(1S)-11-hydroxy-4,17,17-trimethyl-18-[3-oxo-1-(2-oxoethoxy)propoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate is CC(=O)O[C@@H](C1CCC2C(O1)C(O)C1C3CCC4C(C)(C)C(OC(CC=O)OCC=O)CCC45C[C@@]35CCC21C)C(C)(C)O.

What is the InChIKey of [(1S)-2-hydroxy-1-[(1S)-11-hydroxy-4,17,17-trimethyl-18-[3-oxo-1-(2-oxoethoxy)propoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate?

The InChIKey is QFSXZZAERSGDSD-KPXWDDMLSA-N. The full InChI is InChI=1S/C35H54O9/c1-20(38)42-30(32(4,5)40)23-9-7-22-29(43-23)28(39)27-21-8-10-24-31(2,3)25(44-26(12-16-36)41-18-17-37)11-13-35(24)19-34(21,35)15-14-33(22,27)6/h16-17,21-30,39-40H,7-15,18-19H2,1-6H3/t21?,22?,23?,24?,25?,26?,27?,28?,29?,30-,33?,34-,35?/m0/s1.

What are the key properties of [(1S)-2-hydroxy-1-[(1S)-11-hydroxy-4,17,17-trimethyl-18-[3-oxo-1-(2-oxoethoxy)propoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate?

[(1S)-2-hydroxy-1-[(1S)-11-hydroxy-4,17,17-trimethyl-18-[3-oxo-1-(2-oxoethoxy)propoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate has a molecular weight of 618.81 g/mol, XLogP of 4.38, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-hydroxy-1-[(1S)-11-hydroxy-4,17,17-trimethyl-18-[3-oxo-1-(2-oxoethoxy)propoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate is sourced from PubChem (CID 144551382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).