(3R,5S)-3-[(18R,19R)-19-(methoxymethoxy)-18-(oxan-2-yloxy)tritriacont-9-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one

C51H86O6S — CID 134977546

About (3R,5S)-3-[(18R,19R)-19-(methoxymethoxy)-18-(oxan-2-yloxy)tritriacont-9-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one

(3R,5S)-3-[(18R,19R)-19-(methoxymethoxy)-18-(oxan-2-yloxy)tritriacont-9-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one (PubChem CID 134977546) has the molecular formula C51H86O6S and a molecular weight of 827.31 g/mol. Its IUPAC name is (3R,5S)-3-[(18R,19R)-19-(methoxymethoxy)-18-(oxan-2-yloxy)tritriacont-9-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one.

Molecular Properties

• Compound Name: (3R,5S)-3-[(18R,19R)-19-(methoxymethoxy)-18-(oxan-2-yloxy)tritriacont-9-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one
• PubChem CID: 134977546
• Molecular Formula: C51H86O6S
• Molecular Weight: 827.31 g/mol
• Exact Mass: 826.61
• IUPAC Name: (3R,5S)-3-[(18R,19R)-19-(methoxymethoxy)-18-(oxan-2-yloxy)tritriacont-9-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one
• SMILES: CCCCCCCCCCCCCC[C@@H](OCOC)[C@@H](CCCCCCCC#CCCCCCCCC[C@@]1(Sc2ccccc2)C[C@H](C)OC1=O)OC1CCCCO1
• InChI: InChI=1S/C51H86O6S/c1-4-5-6-7-8-9-10-16-19-22-25-31-38-47(55-44-53-3)48(57-49-40-33-35-42-54-49)39-32-26-23-20-17-14-12-11-13-15-18-21-24-27-34-41-51(43-45(2)56-50(51)52)58-46-36-29-28-30-37-46/h28-30,36-37,45,47-49H,4-10,13-27,31-35,38-44H2,1-3H3/t45-,47+,48+,49?,51+/m0/s1
• InChIKey: PBWLIXQTXUHQRV-TYJZOPJLSA-N
• XLogP: 14.70
• TPSA: 63.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.31
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-[(18R,19R)-19-(methoxymethoxy)-18-(oxan-2-yloxy)tritriacont-9-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one?

The IUPAC name of (3R,5S)-3-[(18R,19R)-19-(methoxymethoxy)-18-(oxan-2-yloxy)tritriacont-9-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one (CID 134977546) is (3R,5S)-3-[(18R,19R)-19-(methoxymethoxy)-18-(oxan-2-yloxy)tritriacont-9-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one.

What is the SMILES notation for (3R,5S)-3-[(18R,19R)-19-(methoxymethoxy)-18-(oxan-2-yloxy)tritriacont-9-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one?

The canonical SMILES for (3R,5S)-3-[(18R,19R)-19-(methoxymethoxy)-18-(oxan-2-yloxy)tritriacont-9-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one is CCCCCCCCCCCCCC[C@@H](OCOC)[C@@H](CCCCCCCC#CCCCCCCCC[C@@]1(Sc2ccccc2)C[C@H](C)OC1=O)OC1CCCCO1.

What is the InChIKey of (3R,5S)-3-[(18R,19R)-19-(methoxymethoxy)-18-(oxan-2-yloxy)tritriacont-9-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one?

The InChIKey is PBWLIXQTXUHQRV-TYJZOPJLSA-N. The full InChI is InChI=1S/C51H86O6S/c1-4-5-6-7-8-9-10-16-19-22-25-31-38-47(55-44-53-3)48(57-49-40-33-35-42-54-49)39-32-26-23-20-17-14-12-11-13-15-18-21-24-27-34-41-51(43-45(2)56-50(51)52)58-46-36-29-28-30-37-46/h28-30,36-37,45,47-49H,4-10,13-27,31-35,38-44H2,1-3H3/t45-,47+,48+,49?,51+/m0/s1.

What are the key properties of (3R,5S)-3-[(18R,19R)-19-(methoxymethoxy)-18-(oxan-2-yloxy)tritriacont-9-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one?

(3R,5S)-3-[(18R,19R)-19-(methoxymethoxy)-18-(oxan-2-yloxy)tritriacont-9-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one has a molecular weight of 827.31 g/mol, XLogP of 14.70, 36 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-3-[(18R,19R)-19-(methoxymethoxy)-18-(oxan-2-yloxy)tritriacont-9-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 134977546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).