(2S)-4-[(13R)-8-amino-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one

C35H63NO6 — CID 11671574

About (2S)-4-[(13R)-8-amino-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one

(2S)-4-[(13R)-8-amino-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one (PubChem CID 11671574) has the molecular formula C35H63NO6 and a molecular weight of 593.89 g/mol. Its IUPAC name is (2S)-4-[(13R)-8-amino-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

• Compound Name: (2S)-4-[(13R)-8-amino-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
• PubChem CID: 11671574
• Molecular Formula: C35H63NO6
• Molecular Weight: 593.89 g/mol
• Exact Mass: 593.47
• IUPAC Name: (2S)-4-[(13R)-8-amino-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
• SMILES: CCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCC(N)CCCCCCCC3=C[C@H](C)OC3=O)O2)O1
• InChI: InChI=1S/C35H63NO6/c1-3-4-5-6-10-13-19-29(37)31-21-23-33(41-31)34-24-22-32(42-34)30(38)20-15-14-18-28(36)17-12-9-7-8-11-16-27-25-26(2)40-35(27)39/h25-26,28-34,37-38H,3-24,36H2,1-2H3/t26-,28?,29-,30+,31+,32+,33+,34+/m0/s1
• InChIKey: WKCGITLFIWTFKD-BMHQRRIQSA-N
• XLogP: 7.04
• TPSA: 111.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.89
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	3
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 (2S)-4-[(13R)-8-amino-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one?

The IUPAC name of (2S)-4-[(13R)-8-amino-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one (CID 11671574) is (2S)-4-[(13R)-8-amino-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one.

What is the SMILES notation for (2S)-4-[(13R)-8-amino-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one?

The canonical SMILES for (2S)-4-[(13R)-8-amino-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one is CCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCC(N)CCCCCCCC3=C[C@H](C)OC3=O)O2)O1.

What is the InChIKey of (2S)-4-[(13R)-8-amino-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one?

The InChIKey is WKCGITLFIWTFKD-BMHQRRIQSA-N. The full InChI is InChI=1S/C35H63NO6/c1-3-4-5-6-10-13-19-29(37)31-21-23-33(41-31)34-24-22-32(42-34)30(38)20-15-14-18-28(36)17-12-9-7-8-11-16-27-25-26(2)40-35(27)39/h25-26,28-34,37-38H,3-24,36H2,1-2H3/t26-,28?,29-,30+,31+,32+,33+,34+/m0/s1.

What are the key properties of (2S)-4-[(13R)-8-amino-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one?

(2S)-4-[(13R)-8-amino-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one has a molecular weight of 593.89 g/mol, XLogP of 7.04, 23 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(13R)-8-amino-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 11671574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).