[(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21S)-11-hydroxy-18-[(1S)-1-(2-hydroxyethoxy)-2-oxoethoxy]-4,6,12,16,17,17-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate

C37H60O9 — CID 58469192

About [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21S)-11-hydroxy-18-[(1S)-1-(2-hydroxyethoxy)-2-oxoethoxy]-4,6,12,16,17,17-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate

[(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21S)-11-hydroxy-18-[(1S)-1-(2-hydroxyethoxy)-2-oxoethoxy]-4,6,12,16,17,17-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate (PubChem CID 58469192) has the molecular formula C37H60O9 and a molecular weight of 648.88 g/mol. Its IUPAC name is [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21S)-11-hydroxy-18-[(1S)-1-(2-hydroxyethoxy)-2-oxoethoxy]-4,6,12,16,17,17-hexamethyl-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,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21S)-11-hydroxy-18-[(1S)-1-(2-hydroxyethoxy)-2-oxoethoxy]-4,6,12,16,17,17-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
• PubChem CID: 58469192
• Molecular Formula: C37H60O9
• Molecular Weight: 648.88 g/mol
• Exact Mass: 648.42
• IUPAC Name: [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21S)-11-hydroxy-18-[(1S)-1-(2-hydroxyethoxy)-2-oxoethoxy]-4,6,12,16,17,17-hexamethyl-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]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@@]4(C)C(C)(C)[C@@H](O[C@@H](C=O)OCCO)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
• InChI: InChI=1S/C37H60O9/c1-21-18-23(30(32(5,6)42)44-22(2)40)45-28-27(21)33(7)14-15-36-20-37(36)13-11-25(46-26(19-39)43-17-16-38)31(3,4)34(37,8)12-10-24(36)35(33,9)29(28)41/h19,21,23-30,38,41-42H,10-18,20H2,1-9H3/t21-,23-,24+,25+,26+,27+,28+,29+,30+,33-,34+,35-,36+,37-/m1/s1
• InChIKey: MULNAFBLKDJEIM-KNGAMHCCSA-N
• XLogP: 4.81
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.88
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
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,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21S)-11-hydroxy-18-[(1S)-1-(2-hydroxyethoxy)-2-oxoethoxy]-4,6,12,16,17,17-hexamethyl-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,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21S)-11-hydroxy-18-[(1S)-1-(2-hydroxyethoxy)-2-oxoethoxy]-4,6,12,16,17,17-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate (CID 58469192) is [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21S)-11-hydroxy-18-[(1S)-1-(2-hydroxyethoxy)-2-oxoethoxy]-4,6,12,16,17,17-hexamethyl-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,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21S)-11-hydroxy-18-[(1S)-1-(2-hydroxyethoxy)-2-oxoethoxy]-4,6,12,16,17,17-hexamethyl-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,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21S)-11-hydroxy-18-[(1S)-1-(2-hydroxyethoxy)-2-oxoethoxy]-4,6,12,16,17,17-hexamethyl-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]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@@]4(C)C(C)(C)[C@@H](O[C@@H](C=O)OCCO)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O.

What is the InChIKey of [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21S)-11-hydroxy-18-[(1S)-1-(2-hydroxyethoxy)-2-oxoethoxy]-4,6,12,16,17,17-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate?

The InChIKey is MULNAFBLKDJEIM-KNGAMHCCSA-N. The full InChI is InChI=1S/C37H60O9/c1-21-18-23(30(32(5,6)42)44-22(2)40)45-28-27(21)33(7)14-15-36-20-37(36)13-11-25(46-26(19-39)43-17-16-38)31(3,4)34(37,8)12-10-24(36)35(33,9)29(28)41/h19,21,23-30,38,41-42H,10-18,20H2,1-9H3/t21-,23-,24+,25+,26+,27+,28+,29+,30+,33-,34+,35-,36+,37-/m1/s1.

What are the key properties of [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21S)-11-hydroxy-18-[(1S)-1-(2-hydroxyethoxy)-2-oxoethoxy]-4,6,12,16,17,17-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate?

[(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21S)-11-hydroxy-18-[(1S)-1-(2-hydroxyethoxy)-2-oxoethoxy]-4,6,12,16,17,17-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate has a molecular weight of 648.88 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21S)-11-hydroxy-18-[(1S)-1-(2-hydroxyethoxy)-2-oxoethoxy]-4,6,12,16,17,17-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate is sourced from PubChem (CID 58469192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).