(3S,5R)-5-[(11R)-11-hydroxy-11-[(2R)-5-[(2R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one

C37H66O7 — CID 118701179

About (3S,5R)-5-[(11R)-11-hydroxy-11-[(2R)-5-[(2R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one

(3S,5R)-5-[(11R)-11-hydroxy-11-[(2R)-5-[(2R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one (PubChem CID 118701179) has the molecular formula C37H66O7 and a molecular weight of 622.93 g/mol. Its IUPAC name is (3S,5R)-5-[(11R)-11-hydroxy-11-[(2R)-5-[(2R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one.

Molecular Properties

• Compound Name: (3S,5R)-5-[(11R)-11-hydroxy-11-[(2R)-5-[(2R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
• PubChem CID: 118701179
• Molecular Formula: C37H66O7
• Molecular Weight: 622.93 g/mol
• Exact Mass: 622.48
• IUPAC Name: (3S,5R)-5-[(11R)-11-hydroxy-11-[(2R)-5-[(2R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
• SMILES: CCCCCCCCCC[C@H](O)C1CC[C@H](C2CC[C@H]([C@H](O)CCCCCCCCCC[C@@H]3C[C@@H](CC(C)=O)C(=O)O3)O2)O1
• InChI: InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30-27-29(26-28(2)38)37(41)42-30/h29-36,39-40H,3-27H2,1-2H3/t29-,30-,31+,32-,33?,34-,35-,36?/m1/s1
• InChIKey: KGGVWMAPBXIMEM-SVNAPJKMSA-N
• XLogP: 8.15
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.93
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[(11R)-11-hydroxy-11-[(2R)-5-[(2R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one?

The IUPAC name of (3S,5R)-5-[(11R)-11-hydroxy-11-[(2R)-5-[(2R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one (CID 118701179) is (3S,5R)-5-[(11R)-11-hydroxy-11-[(2R)-5-[(2R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one.

What is the SMILES notation for (3S,5R)-5-[(11R)-11-hydroxy-11-[(2R)-5-[(2R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one?

The canonical SMILES for (3S,5R)-5-[(11R)-11-hydroxy-11-[(2R)-5-[(2R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one is CCCCCCCCCC[C@H](O)C1CC[C@H](C2CC[C@H]([C@H](O)CCCCCCCCCC[C@@H]3C[C@@H](CC(C)=O)C(=O)O3)O2)O1.

What is the InChIKey of (3S,5R)-5-[(11R)-11-hydroxy-11-[(2R)-5-[(2R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one?

The InChIKey is KGGVWMAPBXIMEM-SVNAPJKMSA-N. The full InChI is InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30-27-29(26-28(2)38)37(41)42-30/h29-36,39-40H,3-27H2,1-2H3/t29-,30-,31+,32-,33?,34-,35-,36?/m1/s1.

What are the key properties of (3S,5R)-5-[(11R)-11-hydroxy-11-[(2R)-5-[(2R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one?

(3S,5R)-5-[(11R)-11-hydroxy-11-[(2R)-5-[(2R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one has a molecular weight of 622.93 g/mol, XLogP of 8.15, 25 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-5-[(11R)-11-hydroxy-11-[(2R)-5-[(2R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one is sourced from PubChem (CID 118701179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).