(5S)-5-methyl-3-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]oxolan-2-one

C37H68O7 — CID 171121378

About (5S)-5-methyl-3-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]oxolan-2-one

(5S)-5-methyl-3-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]oxolan-2-one (PubChem CID 171121378) has the molecular formula C37H68O7 and a molecular weight of 624.94 g/mol. Its IUPAC name is (5S)-5-methyl-3-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]oxolan-2-one.

Molecular Properties

• Compound Name: (5S)-5-methyl-3-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]oxolan-2-one
• PubChem CID: 171121378
• Molecular Formula: C37H68O7
• Molecular Weight: 624.94 g/mol
• Exact Mass: 624.50
• IUPAC Name: (5S)-5-methyl-3-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]oxolan-2-one
• SMILES: CCCCCCCCCC/C=C\CC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCC(O)CCCCC[C@@H](O)CC2C[C@H](C)OC2=O)O1
• InChI: InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-23-33(40)35-25-26-36(44-35)34(41)24-19-18-21-31(38)20-15-14-16-22-32(39)28-30-27-29(2)43-37(30)42/h12-13,29-36,38-41H,3-11,14-28H2,1-2H3/b13-12-/t29-,30?,31?,32+,33+,34+,35+,36+/m0/s1
• InChIKey: SHAKTEAAWDSPKZ-ZRIHOTOYSA-N
• XLogP: 7.70
• TPSA: 116.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 27
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.94
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 (5S)-5-methyl-3-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]oxolan-2-one?

The IUPAC name of (5S)-5-methyl-3-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]oxolan-2-one (CID 171121378) is (5S)-5-methyl-3-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]oxolan-2-one.

What is the SMILES notation for (5S)-5-methyl-3-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]oxolan-2-one?

The canonical SMILES for (5S)-5-methyl-3-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]oxolan-2-one is CCCCCCCCCC/C=C\CC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCC(O)CCCCC[C@@H](O)CC2C[C@H](C)OC2=O)O1.

What is the InChIKey of (5S)-5-methyl-3-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]oxolan-2-one?

The InChIKey is SHAKTEAAWDSPKZ-ZRIHOTOYSA-N. The full InChI is InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-23-33(40)35-25-26-36(44-35)34(41)24-19-18-21-31(38)20-15-14-16-22-32(39)28-30-27-29(2)43-37(30)42/h12-13,29-36,38-41H,3-11,14-28H2,1-2H3/b13-12-/t29-,30?,31?,32+,33+,34+,35+,36+/m0/s1.

What are the key properties of (5S)-5-methyl-3-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]oxolan-2-one?

(5S)-5-methyl-3-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]oxolan-2-one has a molecular weight of 624.94 g/mol, XLogP of 7.70, 27 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-methyl-3-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]oxolan-2-one is sourced from PubChem (CID 171121378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).