[(2S)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-hydroxypropyl] 12-methyltetradecanoate

C38H68O9 — CID 157005665

About [(2S)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-hydroxypropyl] 12-methyltetradecanoate

[(2S)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-hydroxypropyl] 12-methyltetradecanoate (PubChem CID 157005665) has the molecular formula C38H68O9 and a molecular weight of 668.95 g/mol. Its IUPAC name is [(2S)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-hydroxypropyl] 12-methyltetradecanoate.

Molecular Properties

• Compound Name: [(2S)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-hydroxypropyl] 12-methyltetradecanoate
• PubChem CID: 157005665
• Molecular Formula: C38H68O9
• Molecular Weight: 668.95 g/mol
• Exact Mass: 668.49
• IUPAC Name: [(2S)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-hydroxypropyl] 12-methyltetradecanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCC(C)CC
• InChI: InChI=1S/C38H68O9/c1-4-6-15-21-31(39)25-26-35-33(34(41)27-38(44)47-35)22-17-13-14-19-24-37(43)46-29-32(40)28-45-36(42)23-18-12-10-8-7-9-11-16-20-30(3)5-2/h13,17,25-26,30-35,38-41,44H,4-12,14-16,18-24,27-29H2,1-3H3/b17-13-,26-25+/t30?,31-,32-,33-,34-,35+,38?/m0/s1
• InChIKey: PUNALCVTBNVJGV-PBVURSQGSA-N
• XLogP: 7.08
• TPSA: 142.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.95
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-hydroxypropyl] 12-methyltetradecanoate?

The IUPAC name of [(2S)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-hydroxypropyl] 12-methyltetradecanoate (CID 157005665) is [(2S)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-hydroxypropyl] 12-methyltetradecanoate.

What is the SMILES notation for [(2S)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-hydroxypropyl] 12-methyltetradecanoate?

The canonical SMILES for [(2S)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-hydroxypropyl] 12-methyltetradecanoate is CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCC(C)CC.

What is the InChIKey of [(2S)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-hydroxypropyl] 12-methyltetradecanoate?

The InChIKey is PUNALCVTBNVJGV-PBVURSQGSA-N. The full InChI is InChI=1S/C38H68O9/c1-4-6-15-21-31(39)25-26-35-33(34(41)27-38(44)47-35)22-17-13-14-19-24-37(43)46-29-32(40)28-45-36(42)23-18-12-10-8-7-9-11-16-20-30(3)5-2/h13,17,25-26,30-35,38-41,44H,4-12,14-16,18-24,27-29H2,1-3H3/b17-13-,26-25+/t30?,31-,32-,33-,34-,35+,38?/m0/s1.

What are the key properties of [(2S)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-hydroxypropyl] 12-methyltetradecanoate?

[(2S)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-hydroxypropyl] 12-methyltetradecanoate has a molecular weight of 668.95 g/mol, XLogP of 7.08, 28 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-hydroxypropyl] 12-methyltetradecanoate is sourced from PubChem (CID 157005665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).