[(1S)-2-hydroxy-2-methyl-1-[(4R,5R,6R,16R,18S,21R)-4,6,12,17,17-pentamethyl-11-oxo-18-[(1S)-2-oxo-1-(2-oxoethoxy)ethoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate

C36H54O9 — CID 89426318

About [(1S)-2-hydroxy-2-methyl-1-[(4R,5R,6R,16R,18S,21R)-4,6,12,17,17-pentamethyl-11-oxo-18-[(1S)-2-oxo-1-(2-oxoethoxy)ethoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate

[(1S)-2-hydroxy-2-methyl-1-[(4R,5R,6R,16R,18S,21R)-4,6,12,17,17-pentamethyl-11-oxo-18-[(1S)-2-oxo-1-(2-oxoethoxy)ethoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate (PubChem CID 89426318) has the molecular formula C36H54O9 and a molecular weight of 630.82 g/mol. Its IUPAC name is [(1S)-2-hydroxy-2-methyl-1-[(4R,5R,6R,16R,18S,21R)-4,6,12,17,17-pentamethyl-11-oxo-18-[(1S)-2-oxo-1-(2-oxoethoxy)ethoxy]-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-[(4R,5R,6R,16R,18S,21R)-4,6,12,17,17-pentamethyl-11-oxo-18-[(1S)-2-oxo-1-(2-oxoethoxy)ethoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
• PubChem CID: 89426318
• Molecular Formula: C36H54O9
• Molecular Weight: 630.82 g/mol
• Exact Mass: 630.38
• IUPAC Name: [(1S)-2-hydroxy-2-methyl-1-[(4R,5R,6R,16R,18S,21R)-4,6,12,17,17-pentamethyl-11-oxo-18-[(1S)-2-oxo-1-(2-oxoethoxy)ethoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
• SMILES: CC(=O)O[C@@H](C1C[C@@H](C)[C@H]2C(O1)C(=O)C1(C)C3CC[C@H]4C(C)(C)[C@@H](O[C@@H](C=O)OCC=O)CC[C@@]45CC35CC[C@]21C)C(C)(C)O
• InChI: InChI=1S/C36H54O9/c1-20-17-22(30(32(5,6)41)43-21(2)39)44-28-27(20)33(7)13-14-36-19-35(36)12-11-25(45-26(18-38)42-16-15-37)31(3,4)23(35)9-10-24(36)34(33,8)29(28)40/h15,18,20,22-28,30,41H,9-14,16-17,19H2,1-8H3/t20-,22?,23+,24?,25+,26+,27+,28?,30+,33-,34?,35-,36?/m1/s1
• InChIKey: GQUUERZSJQNBDA-GRWSTIKNSA-N
• XLogP: 4.84
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.82
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
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-2-methyl-1-[(4R,5R,6R,16R,18S,21R)-4,6,12,17,17-pentamethyl-11-oxo-18-[(1S)-2-oxo-1-(2-oxoethoxy)ethoxy]-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-[(4R,5R,6R,16R,18S,21R)-4,6,12,17,17-pentamethyl-11-oxo-18-[(1S)-2-oxo-1-(2-oxoethoxy)ethoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate (CID 89426318) is [(1S)-2-hydroxy-2-methyl-1-[(4R,5R,6R,16R,18S,21R)-4,6,12,17,17-pentamethyl-11-oxo-18-[(1S)-2-oxo-1-(2-oxoethoxy)ethoxy]-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-[(4R,5R,6R,16R,18S,21R)-4,6,12,17,17-pentamethyl-11-oxo-18-[(1S)-2-oxo-1-(2-oxoethoxy)ethoxy]-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-[(4R,5R,6R,16R,18S,21R)-4,6,12,17,17-pentamethyl-11-oxo-18-[(1S)-2-oxo-1-(2-oxoethoxy)ethoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate is CC(=O)O[C@@H](C1C[C@@H](C)[C@H]2C(O1)C(=O)C1(C)C3CC[C@H]4C(C)(C)[C@@H](O[C@@H](C=O)OCC=O)CC[C@@]45CC35CC[C@]21C)C(C)(C)O.

What is the InChIKey of [(1S)-2-hydroxy-2-methyl-1-[(4R,5R,6R,16R,18S,21R)-4,6,12,17,17-pentamethyl-11-oxo-18-[(1S)-2-oxo-1-(2-oxoethoxy)ethoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate?

The InChIKey is GQUUERZSJQNBDA-GRWSTIKNSA-N. The full InChI is InChI=1S/C36H54O9/c1-20-17-22(30(32(5,6)41)43-21(2)39)44-28-27(20)33(7)13-14-36-19-35(36)12-11-25(45-26(18-38)42-16-15-37)31(3,4)23(35)9-10-24(36)34(33,8)29(28)40/h15,18,20,22-28,30,41H,9-14,16-17,19H2,1-8H3/t20-,22?,23+,24?,25+,26+,27+,28?,30+,33-,34?,35-,36?/m1/s1.

What are the key properties of [(1S)-2-hydroxy-2-methyl-1-[(4R,5R,6R,16R,18S,21R)-4,6,12,17,17-pentamethyl-11-oxo-18-[(1S)-2-oxo-1-(2-oxoethoxy)ethoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate?

[(1S)-2-hydroxy-2-methyl-1-[(4R,5R,6R,16R,18S,21R)-4,6,12,17,17-pentamethyl-11-oxo-18-[(1S)-2-oxo-1-(2-oxoethoxy)ethoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate has a molecular weight of 630.82 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-hydroxy-2-methyl-1-[(4R,5R,6R,16R,18S,21R)-4,6,12,17,17-pentamethyl-11-oxo-18-[(1S)-2-oxo-1-(2-oxoethoxy)ethoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate is sourced from PubChem (CID 89426318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).