[(1S)-2-hydroxy-2-methyl-1-[(1S,4S,5R,16R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate

C35H56O6 — CID 144550618

About [(1S)-2-hydroxy-2-methyl-1-[(1S,4S,5R,16R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate

[(1S)-2-hydroxy-2-methyl-1-[(1S,4S,5R,16R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate (PubChem CID 144550618) has the molecular formula C35H56O6 and a molecular weight of 572.83 g/mol. Its IUPAC name is [(1S)-2-hydroxy-2-methyl-1-[(1S,4S,5R,16R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-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-[(1S,4S,5R,16R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
• PubChem CID: 144550618
• Molecular Formula: C35H56O6
• Molecular Weight: 572.83 g/mol
• Exact Mass: 572.41
• IUPAC Name: [(1S)-2-hydroxy-2-methyl-1-[(1S,4S,5R,16R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
• SMILES: CC(=O)O[C@@H](C1CC[C@H]2C(CC3C4CC[C@H]5C(C)(C)[C@@H](OC6CCCCO6)CC[C@@]56C[C@@]46CC[C@@]32C)O1)C(C)(C)O
• InChI: InChI=1S/C35H56O6/c1-21(36)39-30(32(4,5)37)25-12-10-23-26(40-25)19-24-22-11-13-27-31(2,3)28(41-29-9-7-8-18-38-29)14-15-35(27)20-34(22,35)17-16-33(23,24)6/h22-30,37H,7-20H2,1-6H3/t22?,23-,24?,25?,26?,27-,28-,29?,30-,33+,34-,35+/m0/s1
• InChIKey: IHNYJOLMPWGIJO-FRYPRUBRSA-N
• XLogP: 6.81
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.83
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(1S,4S,5R,16R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-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-[(1S,4S,5R,16R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate (CID 144550618) is [(1S)-2-hydroxy-2-methyl-1-[(1S,4S,5R,16R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-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-[(1S,4S,5R,16R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-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-[(1S,4S,5R,16R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate is CC(=O)O[C@@H](C1CC[C@H]2C(CC3C4CC[C@H]5C(C)(C)[C@@H](OC6CCCCO6)CC[C@@]56C[C@@]46CC[C@@]32C)O1)C(C)(C)O.

What is the InChIKey of [(1S)-2-hydroxy-2-methyl-1-[(1S,4S,5R,16R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate?

The InChIKey is IHNYJOLMPWGIJO-FRYPRUBRSA-N. The full InChI is InChI=1S/C35H56O6/c1-21(36)39-30(32(4,5)37)25-12-10-23-26(40-25)19-24-22-11-13-27-31(2,3)28(41-29-9-7-8-18-38-29)14-15-35(27)20-34(22,35)17-16-33(23,24)6/h22-30,37H,7-20H2,1-6H3/t22?,23-,24?,25?,26?,27-,28-,29?,30-,33+,34-,35+/m0/s1.

What are the key properties of [(1S)-2-hydroxy-2-methyl-1-[(1S,4S,5R,16R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate?

[(1S)-2-hydroxy-2-methyl-1-[(1S,4S,5R,16R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate has a molecular weight of 572.83 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-hydroxy-2-methyl-1-[(1S,4S,5R,16R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate is sourced from PubChem (CID 144550618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).