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]propanoate

C33H45NO6 — CID 134383838

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]propanoate

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]propanoate (PubChem CID 134383838) has the molecular formula C33H45NO6 and a molecular weight of 551.72 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]propanoate.

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]propanoate
• PubChem CID: 134383838
• Molecular Formula: C33H45NO6
• Molecular Weight: 551.72 g/mol
• Exact Mass: 551.32
• 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]propanoate
• SMILES: CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)NC(C)C(=O)OCc4ccccc4)c3C[C@H]2C[C@H]1O
• InChI: InChI=1S/C33H45NO6/c1-3-4-6-13-26(35)15-16-27-28-17-24-12-9-14-31(29(24)18-25(28)19-30(27)36)39-21-32(37)34-22(2)33(38)40-20-23-10-7-5-8-11-23/h5,7-12,14,22,25-28,30,35-36H,3-4,6,13,15-21H2,1-2H3,(H,34,37)/t22?,25-,26-,27+,28-,30+/m0/s1
• InChIKey: OZYCGFYOLIAPBF-CTHXVHJGSA-N
• XLogP: 4.75
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.72
LogP ≤ 5	4.75
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]propanoate?

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]propanoate (CID 134383838) 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]propanoate.

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]propanoate?

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]propanoate is CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)NC(C)C(=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]propanoate?

The InChIKey is OZYCGFYOLIAPBF-CTHXVHJGSA-N. The full InChI is InChI=1S/C33H45NO6/c1-3-4-6-13-26(35)15-16-27-28-17-24-12-9-14-31(29(24)18-25(28)19-30(27)36)39-21-32(37)34-22(2)33(38)40-20-23-10-7-5-8-11-23/h5,7-12,14,22,25-28,30,35-36H,3-4,6,13,15-21H2,1-2H3,(H,34,37)/t22?,25-,26-,27+,28-,30+/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]propanoate?

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]propanoate has a molecular weight of 551.72 g/mol, XLogP of 4.75, 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]propanoate is sourced from PubChem (CID 134383838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).