Treprostinil enantiomer

C₂₃H₃₄O₅ — CID 156614132

About Treprostinil enantiomer

Treprostinil enantiomer (PubChem CID 156614132) has the molecular formula C₂₃H₃₄O₅ and a molecular weight of 390.52 g/mol. Its IUPAC name is 2-[[(1S,2S,3aR,9aR)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: Treprostinil enantiomer
• PubChem CID: 156614132
• Molecular Formula: C₂₃H₃₄O₅
• Molecular Weight: 390.52 g/mol
• Exact Mass: 390.24
• IUPAC Name: 2-[[(1S,2S,3aR,9aR)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
• SMILES: CCCCC[C@H](O)CC[C@H]1[C@@H]2Cc3cccc(OCC(=O)O)c3C[C@@H]2C[C@@H]1O
• InChI: InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17+,18+,19-,21+/m1/s1
• InChIKey: PAJMKGZZBBTTOY-CWVBCOCOSA-N
• XLogP: 3.58
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.52
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Treprostinil enantiomer?

The IUPAC name of Treprostinil enantiomer (CID 156614132) is 2-[[(1S,2S,3aR,9aR)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.

What is the SMILES notation for Treprostinil enantiomer?

The canonical SMILES for Treprostinil enantiomer is CCCCC[C@H](O)CC[C@H]1[C@@H]2Cc3cccc(OCC(=O)O)c3C[C@@H]2C[C@@H]1O.

What is the InChIKey of Treprostinil enantiomer?

The InChIKey is PAJMKGZZBBTTOY-CWVBCOCOSA-N. The full InChI is InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17+,18+,19-,21+/m1/s1.

What are the key properties of Treprostinil enantiomer?

Treprostinil enantiomer has a molecular weight of 390.52 g/mol, XLogP of 3.58, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Treprostinil enantiomer is sourced from PubChem (CID 156614132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156614132 — identifiers, structure, computed properties (public domain)

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