[(1S)-2-hydroxy-1-[(1S,4S,6R,8R,11R,12S,13R,16R,18S,21R,22R)-11-hydroxy-4,6,12,17,17,22-hexamethyl-18-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-methylpropyl] acetate

C38H60O10 — CID 147077665

About [(1S)-2-hydroxy-1-[(1S,4S,6R,8R,11R,12S,13R,16R,18S,21R,22R)-11-hydroxy-4,6,12,17,17,22-hexamethyl-18-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-methylpropyl] acetate

[(1S)-2-hydroxy-1-[(1S,4S,6R,8R,11R,12S,13R,16R,18S,21R,22R)-11-hydroxy-4,6,12,17,17,22-hexamethyl-18-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-methylpropyl] acetate (PubChem CID 147077665) has the molecular formula C38H60O10 and a molecular weight of 676.89 g/mol. Its IUPAC name is [(1S)-2-hydroxy-1-[(1S,4S,6R,8R,11R,12S,13R,16R,18S,21R,22R)-11-hydroxy-4,6,12,17,17,22-hexamethyl-18-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-methylpropyl] acetate.

Molecular Properties

• Compound Name: [(1S)-2-hydroxy-1-[(1S,4S,6R,8R,11R,12S,13R,16R,18S,21R,22R)-11-hydroxy-4,6,12,17,17,22-hexamethyl-18-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-methylpropyl] acetate
• PubChem CID: 147077665
• Molecular Formula: C38H60O10
• Molecular Weight: 676.89 g/mol
• Exact Mass: 676.42
• IUPAC Name: [(1S)-2-hydroxy-1-[(1S,4S,6R,8R,11R,12S,13R,16R,18S,21R,22R)-11-hydroxy-4,6,12,17,17,22-hexamethyl-18-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-methylpropyl] acetate
• SMILES: CC(=O)O[C@@H]([C@H]1C[C@@H](C)C2=C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45[C@@H](C)[C@@]35CC[C@]21C)C(C)(C)O
• InChI: InChI=1S/C38H60O10/c1-18-16-22(31(34(6,7)44)46-20(3)39)47-29-26(18)35(8)14-15-38-19(2)37(38)13-12-25(48-32-28(42)27(41)21(40)17-45-32)33(4,5)23(37)10-11-24(38)36(35,9)30(29)43/h18-19,21-25,27-28,30-32,40-44H,10-17H2,1-9H3/t18-,19-,21+,22-,23+,24+,25+,27+,28-,30+,31+,32+,35-,36-,37-,38+/m1/s1
• InChIKey: BGHKCMKSHOTIQO-HFEYFCEASA-N
• XLogP: 3.84
• TPSA: 155.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.89
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-hydroxy-1-[(1S,4S,6R,8R,11R,12S,13R,16R,18S,21R,22R)-11-hydroxy-4,6,12,17,17,22-hexamethyl-18-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-methylpropyl] acetate?

The IUPAC name of [(1S)-2-hydroxy-1-[(1S,4S,6R,8R,11R,12S,13R,16R,18S,21R,22R)-11-hydroxy-4,6,12,17,17,22-hexamethyl-18-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-methylpropyl] acetate (CID 147077665) is [(1S)-2-hydroxy-1-[(1S,4S,6R,8R,11R,12S,13R,16R,18S,21R,22R)-11-hydroxy-4,6,12,17,17,22-hexamethyl-18-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-methylpropyl] acetate.

What is the SMILES notation for [(1S)-2-hydroxy-1-[(1S,4S,6R,8R,11R,12S,13R,16R,18S,21R,22R)-11-hydroxy-4,6,12,17,17,22-hexamethyl-18-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-methylpropyl] acetate?

The canonical SMILES for [(1S)-2-hydroxy-1-[(1S,4S,6R,8R,11R,12S,13R,16R,18S,21R,22R)-11-hydroxy-4,6,12,17,17,22-hexamethyl-18-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-methylpropyl] acetate is CC(=O)O[C@@H]([C@H]1C[C@@H](C)C2=C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45[C@@H](C)[C@@]35CC[C@]21C)C(C)(C)O.

What is the InChIKey of [(1S)-2-hydroxy-1-[(1S,4S,6R,8R,11R,12S,13R,16R,18S,21R,22R)-11-hydroxy-4,6,12,17,17,22-hexamethyl-18-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-methylpropyl] acetate?

The InChIKey is BGHKCMKSHOTIQO-HFEYFCEASA-N. The full InChI is InChI=1S/C38H60O10/c1-18-16-22(31(34(6,7)44)46-20(3)39)47-29-26(18)35(8)14-15-38-19(2)37(38)13-12-25(48-32-28(42)27(41)21(40)17-45-32)33(4,5)23(37)10-11-24(38)36(35,9)30(29)43/h18-19,21-25,27-28,30-32,40-44H,10-17H2,1-9H3/t18-,19-,21+,22-,23+,24+,25+,27+,28-,30+,31+,32+,35-,36-,37-,38+/m1/s1.

What are the key properties of [(1S)-2-hydroxy-1-[(1S,4S,6R,8R,11R,12S,13R,16R,18S,21R,22R)-11-hydroxy-4,6,12,17,17,22-hexamethyl-18-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-methylpropyl] acetate?

[(1S)-2-hydroxy-1-[(1S,4S,6R,8R,11R,12S,13R,16R,18S,21R,22R)-11-hydroxy-4,6,12,17,17,22-hexamethyl-18-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-methylpropyl] acetate has a molecular weight of 676.89 g/mol, XLogP of 3.84, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-hydroxy-1-[(1S,4S,6R,8R,11R,12S,13R,16R,18S,21R,22R)-11-hydroxy-4,6,12,17,17,22-hexamethyl-18-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-methylpropyl] acetate is sourced from PubChem (CID 147077665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).