[(1S,4R,6R,8R,10S,11R,12S,13R,16S,18S)-4,6,8,12,17,17,18-heptamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol

C35H62O3Si — CID 58469037

About [(1S,4R,6R,8R,10S,11R,12S,13R,16S,18S)-4,6,8,12,17,17,18-heptamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol

[(1S,4R,6R,8R,10S,11R,12S,13R,16S,18S)-4,6,8,12,17,17,18-heptamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol (PubChem CID 58469037) has the molecular formula C35H62O3Si and a molecular weight of 558.96 g/mol. Its IUPAC name is [(1S,4R,6R,8R,10S,11R,12S,13R,16S,18S)-4,6,8,12,17,17,18-heptamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol.

Molecular Properties

• Compound Name: [(1S,4R,6R,8R,10S,11R,12S,13R,16S,18S)-4,6,8,12,17,17,18-heptamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol
• PubChem CID: 58469037
• Molecular Formula: C35H62O3Si
• Molecular Weight: 558.96 g/mol
• Exact Mass: 558.45
• IUPAC Name: [(1S,4R,6R,8R,10S,11R,12S,13R,16S,18S)-4,6,8,12,17,17,18-heptamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol
• SMILES: CC[Si](CC)(CC)O[C@H]1[C@H]2O[C@@](C)(CO)CC(C)C2[C@@]2(C)CC[C@@]34CC35CC[C@H](C)C(C)(C)[C@@H]5CC[C@H]4[C@]12C
• InChI: InChI=1S/C35H62O3Si/c1-11-39(12-2,13-3)38-29-28-27(23(4)20-31(8,22-36)37-28)32(9)18-19-35-21-34(35)17-16-24(5)30(6,7)25(34)14-15-26(35)33(29,32)10/h23-29,36H,11-22H2,1-10H3/t23?,24-,25-,26-,27?,28-,29-,31+,32+,33+,34?,35-/m0/s1
• InChIKey: ZEYCSANVRFJMAG-YXXFWKORSA-N
• XLogP: 8.85
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.96
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R,8R,10S,11R,12S,13R,16S,18S)-4,6,8,12,17,17,18-heptamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol?

The IUPAC name of [(1S,4R,6R,8R,10S,11R,12S,13R,16S,18S)-4,6,8,12,17,17,18-heptamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol (CID 58469037) is [(1S,4R,6R,8R,10S,11R,12S,13R,16S,18S)-4,6,8,12,17,17,18-heptamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol.

What is the SMILES notation for [(1S,4R,6R,8R,10S,11R,12S,13R,16S,18S)-4,6,8,12,17,17,18-heptamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol?

The canonical SMILES for [(1S,4R,6R,8R,10S,11R,12S,13R,16S,18S)-4,6,8,12,17,17,18-heptamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol is CC[Si](CC)(CC)O[C@H]1[C@H]2O[C@@](C)(CO)CC(C)C2[C@@]2(C)CC[C@@]34CC35CC[C@H](C)C(C)(C)[C@@H]5CC[C@H]4[C@]12C.

What is the InChIKey of [(1S,4R,6R,8R,10S,11R,12S,13R,16S,18S)-4,6,8,12,17,17,18-heptamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol?

The InChIKey is ZEYCSANVRFJMAG-YXXFWKORSA-N. The full InChI is InChI=1S/C35H62O3Si/c1-11-39(12-2,13-3)38-29-28-27(23(4)20-31(8,22-36)37-28)32(9)18-19-35-21-34(35)17-16-24(5)30(6,7)25(34)14-15-26(35)33(29,32)10/h23-29,36H,11-22H2,1-10H3/t23?,24-,25-,26-,27?,28-,29-,31+,32+,33+,34?,35-/m0/s1.

What are the key properties of [(1S,4R,6R,8R,10S,11R,12S,13R,16S,18S)-4,6,8,12,17,17,18-heptamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol?

[(1S,4R,6R,8R,10S,11R,12S,13R,16S,18S)-4,6,8,12,17,17,18-heptamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol has a molecular weight of 558.96 g/mol, XLogP of 8.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6R,8R,10S,11R,12S,13R,16S,18S)-4,6,8,12,17,17,18-heptamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol is sourced from PubChem (CID 58469037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).