benzyl 2-[[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]amino]acetate

C32H43NO6 — CID 134571826

About benzyl 2-[[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]amino]acetate

benzyl 2-[[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]amino]acetate (PubChem CID 134571826) has the molecular formula C32H43NO6 and a molecular weight of 537.70 g/mol. Its IUPAC name is benzyl 2-[[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]amino]acetate.

Molecular Properties

• Compound Name: benzyl 2-[[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]amino]acetate
• PubChem CID: 134571826
• Molecular Formula: C32H43NO6
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.31
• IUPAC Name: benzyl 2-[[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]amino]acetate
• SMILES: CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)NCC(=O)OCc4ccccc4)c3C[C@H]2C[C@H]1O
• InChI: InChI=1S/C32H43NO6/c1-2-3-5-12-25(34)14-15-26-27-16-23-11-8-13-30(28(23)17-24(27)18-29(26)35)38-21-31(36)33-19-32(37)39-20-22-9-6-4-7-10-22/h4,6-11,13,24-27,29,34-35H,2-3,5,12,14-21H2,1H3,(H,33,36)/t24-,25-,26+,27-,29+/m0/s1
• InChIKey: JNCIUVKELYBZIW-DYXRGMLLSA-N
• XLogP: 4.36
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]amino]acetate?

The IUPAC name of benzyl 2-[[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]amino]acetate (CID 134571826) is benzyl 2-[[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]amino]acetate.

What is the SMILES notation for benzyl 2-[[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]amino]acetate?

The canonical SMILES for benzyl 2-[[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]amino]acetate is CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)NCC(=O)OCc4ccccc4)c3C[C@H]2C[C@H]1O.

What is the InChIKey of benzyl 2-[[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]amino]acetate?

The InChIKey is JNCIUVKELYBZIW-DYXRGMLLSA-N. The full InChI is InChI=1S/C32H43NO6/c1-2-3-5-12-25(34)14-15-26-27-16-23-11-8-13-30(28(23)17-24(27)18-29(26)35)38-21-31(36)33-19-32(37)39-20-22-9-6-4-7-10-22/h4,6-11,13,24-27,29,34-35H,2-3,5,12,14-21H2,1H3,(H,33,36)/t24-,25-,26+,27-,29+/m0/s1.

What are the key properties of benzyl 2-[[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]amino]acetate?

benzyl 2-[[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]amino]acetate has a molecular weight of 537.70 g/mol, XLogP of 4.36, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]amino]acetate is sourced from PubChem (CID 134571826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).