2-[(1S)-2-hydroxy-1-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-8-(2-hydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]ethoxy]acetaldehyde

C34H56O7 — CID 88906525

About 2-[(1S)-2-hydroxy-1-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-8-(2-hydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]ethoxy]acetaldehyde

2-[(1S)-2-hydroxy-1-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-8-(2-hydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]ethoxy]acetaldehyde (PubChem CID 88906525) has the molecular formula C34H56O7 and a molecular weight of 576.82 g/mol. Its IUPAC name is 2-[(1S)-2-hydroxy-1-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-8-(2-hydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]ethoxy]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(1S)-2-hydroxy-1-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-8-(2-hydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]ethoxy]acetaldehyde
• PubChem CID: 88906525
• Molecular Formula: C34H56O7
• Molecular Weight: 576.82 g/mol
• Exact Mass: 576.40
• IUPAC Name: 2-[(1S)-2-hydroxy-1-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-8-(2-hydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]ethoxy]acetaldehyde
• SMILES: CC1C[C@H](CC(C)(C)O)O[C@H]2C1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O[C@@H](CO)OCC=O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O
• InChI: InChI=1S/C34H56O7/c1-20-16-21(17-29(2,3)38)40-27-26(20)31(6)12-13-34-19-33(34)11-10-24(41-25(18-36)39-15-14-35)30(4,5)22(33)8-9-23(34)32(31,7)28(27)37/h14,20-28,36-38H,8-13,15-19H2,1-7H3/t20?,21-,22+,23+,24+,25+,26?,27+,28+,31-,32-,33-,34+/m1/s1
• InChIKey: AJTZLJMXRJVWTH-VXUWBXFTSA-N
• XLogP: 4.88
• TPSA: 105.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.82
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 2-[(1S)-2-hydroxy-1-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-8-(2-hydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]ethoxy]acetaldehyde?

The IUPAC name of 2-[(1S)-2-hydroxy-1-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-8-(2-hydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]ethoxy]acetaldehyde (CID 88906525) is 2-[(1S)-2-hydroxy-1-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-8-(2-hydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]ethoxy]acetaldehyde.

What is the SMILES notation for 2-[(1S)-2-hydroxy-1-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-8-(2-hydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]ethoxy]acetaldehyde?

The canonical SMILES for 2-[(1S)-2-hydroxy-1-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-8-(2-hydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]ethoxy]acetaldehyde is CC1C[C@H](CC(C)(C)O)O[C@H]2C1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O[C@@H](CO)OCC=O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O.

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

The InChIKey is AJTZLJMXRJVWTH-VXUWBXFTSA-N. The full InChI is InChI=1S/C34H56O7/c1-20-16-21(17-29(2,3)38)40-27-26(20)31(6)12-13-34-19-33(34)11-10-24(41-25(18-36)39-15-14-35)30(4,5)22(33)8-9-23(34)32(31,7)28(27)37/h14,20-28,36-38H,8-13,15-19H2,1-7H3/t20?,21-,22+,23+,24+,25+,26?,27+,28+,31-,32-,33-,34+/m1/s1.

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

2-[(1S)-2-hydroxy-1-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-8-(2-hydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]ethoxy]acetaldehyde has a molecular weight of 576.82 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-2-hydroxy-1-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-8-(2-hydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]ethoxy]acetaldehyde is sourced from PubChem (CID 88906525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).