[(1R,3R,4R,5R,6R,10S,12S,13R,18S,21S)-4,6,12,17,17-pentamethyl-8-oxo-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-15-en-3-yl] acetate

C33H48O9 — CID 163016663

About [(1R,3R,4R,5R,6R,10S,12S,13R,18S,21S)-4,6,12,17,17-pentamethyl-8-oxo-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-15-en-3-yl] acetate

[(1R,3R,4R,5R,6R,10S,12S,13R,18S,21S)-4,6,12,17,17-pentamethyl-8-oxo-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-15-en-3-yl] acetate (PubChem CID 163016663) has the molecular formula C33H48O9 and a molecular weight of 588.74 g/mol. Its IUPAC name is [(1R,3R,4R,5R,6R,10S,12S,13R,18S,21S)-4,6,12,17,17-pentamethyl-8-oxo-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-15-en-3-yl] acetate.

Molecular Properties

• Compound Name: [(1R,3R,4R,5R,6R,10S,12S,13R,18S,21S)-4,6,12,17,17-pentamethyl-8-oxo-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-15-en-3-yl] acetate
• PubChem CID: 163016663
• Molecular Formula: C33H48O9
• Molecular Weight: 588.74 g/mol
• Exact Mass: 588.33
• IUPAC Name: [(1R,3R,4R,5R,6R,10S,12S,13R,18S,21S)-4,6,12,17,17-pentamethyl-8-oxo-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-15-en-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)C4=CC[C@@H]3[C@]2(C)C[C@@H]3OC(=O)C[C@@H](C)[C@@H]3[C@@]12C
• InChI: InChI=1S/C33H48O9/c1-16-11-24(36)41-19-12-30(5)21-8-7-20-29(3,4)22(42-28-27(38)26(37)18(35)14-39-28)9-10-32(20)15-33(21,32)13-23(40-17(2)34)31(30,6)25(16)19/h7,16,18-19,21-23,25-28,35,37-38H,8-15H2,1-6H3/t16-,18-,19+,21-,22+,23-,25+,26+,27-,28+,30+,31-,32-,33+/m1/s1
• InChIKey: UCWLUQHYUODTCX-FMGFWJDCSA-N
• XLogP: 3.27
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.74
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,5R,6R,10S,12S,13R,18S,21S)-4,6,12,17,17-pentamethyl-8-oxo-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-15-en-3-yl] acetate?

The IUPAC name of [(1R,3R,4R,5R,6R,10S,12S,13R,18S,21S)-4,6,12,17,17-pentamethyl-8-oxo-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-15-en-3-yl] acetate (CID 163016663) is [(1R,3R,4R,5R,6R,10S,12S,13R,18S,21S)-4,6,12,17,17-pentamethyl-8-oxo-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-15-en-3-yl] acetate.

What is the SMILES notation for [(1R,3R,4R,5R,6R,10S,12S,13R,18S,21S)-4,6,12,17,17-pentamethyl-8-oxo-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-15-en-3-yl] acetate?

The canonical SMILES for [(1R,3R,4R,5R,6R,10S,12S,13R,18S,21S)-4,6,12,17,17-pentamethyl-8-oxo-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-15-en-3-yl] acetate is CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)C4=CC[C@@H]3[C@]2(C)C[C@@H]3OC(=O)C[C@@H](C)[C@@H]3[C@@]12C.

What is the InChIKey of [(1R,3R,4R,5R,6R,10S,12S,13R,18S,21S)-4,6,12,17,17-pentamethyl-8-oxo-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-15-en-3-yl] acetate?

The InChIKey is UCWLUQHYUODTCX-FMGFWJDCSA-N. The full InChI is InChI=1S/C33H48O9/c1-16-11-24(36)41-19-12-30(5)21-8-7-20-29(3,4)22(42-28-27(38)26(37)18(35)14-39-28)9-10-32(20)15-33(21,32)13-23(40-17(2)34)31(30,6)25(16)19/h7,16,18-19,21-23,25-28,35,37-38H,8-15H2,1-6H3/t16-,18-,19+,21-,22+,23-,25+,26+,27-,28+,30+,31-,32-,33+/m1/s1.

What are the key properties of [(1R,3R,4R,5R,6R,10S,12S,13R,18S,21S)-4,6,12,17,17-pentamethyl-8-oxo-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-15-en-3-yl] acetate?

[(1R,3R,4R,5R,6R,10S,12S,13R,18S,21S)-4,6,12,17,17-pentamethyl-8-oxo-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-15-en-3-yl] acetate has a molecular weight of 588.74 g/mol, XLogP of 3.27, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,4R,5R,6R,10S,12S,13R,18S,21S)-4,6,12,17,17-pentamethyl-8-oxo-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-15-en-3-yl] acetate is sourced from PubChem (CID 163016663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).