(5S)-3-[(E,15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]pentadec-9-en-11-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one

C43H68O5S — CID 10101214

About (5S)-3-[(E,15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]pentadec-9-en-11-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one

(5S)-3-[(E,15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]pentadec-9-en-11-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one (PubChem CID 10101214) has the molecular formula C43H68O5S and a molecular weight of 697.08 g/mol. Its IUPAC name is (5S)-3-[(E,15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]pentadec-9-en-11-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one.

Molecular Properties

• Compound Name: (5S)-3-[(E,15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]pentadec-9-en-11-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one
• PubChem CID: 10101214
• Molecular Formula: C43H68O5S
• Molecular Weight: 697.08 g/mol
• Exact Mass: 696.48
• IUPAC Name: (5S)-3-[(E,15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]pentadec-9-en-11-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one
• SMILES: CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCC#C/C=C/CCCCCCCCC2(Sc3ccccc3)C[C@H](C)OC2=O)O1
• InChI: InChI=1S/C43H68O5S/c1-3-4-5-6-7-8-13-16-19-25-30-38(44)40-32-33-41(48-40)39(45)31-26-20-17-14-11-9-10-12-15-18-21-27-34-43(35-36(2)47-42(43)46)49-37-28-23-22-24-29-37/h11,14,22-24,28-29,36,38-41,44-45H,3-10,12-13,15-16,18-19,21,25-27,30-35H2,1-2H3/b14-11+/t36-,38+,39+,40+,41+,43?/m0/s1
• InChIKey: NWNZFXLKNKAPCP-LUUMJCRXSA-N
• XLogP: 10.89
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.08
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(E,15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]pentadec-9-en-11-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one?

The IUPAC name of (5S)-3-[(E,15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]pentadec-9-en-11-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one (CID 10101214) is (5S)-3-[(E,15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]pentadec-9-en-11-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one.

What is the SMILES notation for (5S)-3-[(E,15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]pentadec-9-en-11-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one?

The canonical SMILES for (5S)-3-[(E,15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]pentadec-9-en-11-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one is CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCC#C/C=C/CCCCCCCCC2(Sc3ccccc3)C[C@H](C)OC2=O)O1.

What is the InChIKey of (5S)-3-[(E,15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]pentadec-9-en-11-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one?

The InChIKey is NWNZFXLKNKAPCP-LUUMJCRXSA-N. The full InChI is InChI=1S/C43H68O5S/c1-3-4-5-6-7-8-13-16-19-25-30-38(44)40-32-33-41(48-40)39(45)31-26-20-17-14-11-9-10-12-15-18-21-27-34-43(35-36(2)47-42(43)46)49-37-28-23-22-24-29-37/h11,14,22-24,28-29,36,38-41,44-45H,3-10,12-13,15-16,18-19,21,25-27,30-35H2,1-2H3/b14-11+/t36-,38+,39+,40+,41+,43?/m0/s1.

What are the key properties of (5S)-3-[(E,15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]pentadec-9-en-11-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one?

(5S)-3-[(E,15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]pentadec-9-en-11-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one has a molecular weight of 697.08 g/mol, XLogP of 10.89, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[(E,15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]pentadec-9-en-11-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 10101214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).