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]-N-[[hydroxy(phenylmethoxy)amino]methyl]acetamide

C31H44N2O6 — CID 134571827

About 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]-N-[[hydroxy(phenylmethoxy)amino]methyl]acetamide

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]-N-[[hydroxy(phenylmethoxy)amino]methyl]acetamide (PubChem CID 134571827) has the molecular formula C31H44N2O6 and a molecular weight of 540.70 g/mol. Its IUPAC name is 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]-N-[[hydroxy(phenylmethoxy)amino]methyl]acetamide.

Molecular Properties

• Compound Name: 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]-N-[[hydroxy(phenylmethoxy)amino]methyl]acetamide
• PubChem CID: 134571827
• Molecular Formula: C31H44N2O6
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.32
• IUPAC Name: 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]-N-[[hydroxy(phenylmethoxy)amino]methyl]acetamide
• SMILES: CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)NCN(O)OCc4ccccc4)c3C[C@H]2C[C@H]1O
• InChI: InChI=1S/C31H44N2O6/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)38-20-31(36)32-21-33(37)39-19-22-9-6-4-7-10-22/h4,6-11,13,24-27,29,34-35,37H,2-3,5,12,14-21H2,1H3,(H,32,36)/t24-,25-,26+,27-,29+/m0/s1
• InChIKey: ZRYGTSFQVWPQJH-DYXRGMLLSA-N
• XLogP: 4.40
• TPSA: 111.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.70
LogP ≤ 5	4.40
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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]-N-[[hydroxy(phenylmethoxy)amino]methyl]acetamide?

The IUPAC name of 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]-N-[[hydroxy(phenylmethoxy)amino]methyl]acetamide (CID 134571827) is 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]-N-[[hydroxy(phenylmethoxy)amino]methyl]acetamide.

What is the SMILES notation for 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]-N-[[hydroxy(phenylmethoxy)amino]methyl]acetamide?

The canonical SMILES for 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]-N-[[hydroxy(phenylmethoxy)amino]methyl]acetamide is CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)NCN(O)OCc4ccccc4)c3C[C@H]2C[C@H]1O.

What is the InChIKey of 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]-N-[[hydroxy(phenylmethoxy)amino]methyl]acetamide?

The InChIKey is ZRYGTSFQVWPQJH-DYXRGMLLSA-N. The full InChI is InChI=1S/C31H44N2O6/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)38-20-31(36)32-21-33(37)39-19-22-9-6-4-7-10-22/h4,6-11,13,24-27,29,34-35,37H,2-3,5,12,14-21H2,1H3,(H,32,36)/t24-,25-,26+,27-,29+/m0/s1.

What are the key properties of 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]-N-[[hydroxy(phenylmethoxy)amino]methyl]acetamide?

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]-N-[[hydroxy(phenylmethoxy)amino]methyl]acetamide has a molecular weight of 540.70 g/mol, XLogP of 4.40, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-N-[[hydroxy(phenylmethoxy)amino]methyl]acetamide is sourced from PubChem (CID 134571827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).