Carboprost

C₂₁H₃₆O₅ — CID 5281075

About Carboprost

Carboprost (PubChem CID 5281075) has the molecular formula C₂₁H₃₆O₅ and a molecular weight of 368.51 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: Carboprost
• PubChem CID: 5281075
• Molecular Formula: C₂₁H₃₆O₅
• Molecular Weight: 368.51 g/mol
• Exact Mass: 368.26
• IUPAC Name: (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
• SMILES: CCCCC[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19-,21+/m1/s1
• InChIKey: DLJKPYFALUEJCK-IIELGFQLSA-N
• XLogP: 3.43
• TPSA: 97.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.51
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Carboprost?

The IUPAC name of Carboprost (CID 5281075) is (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid.

What is the SMILES notation for Carboprost?

The canonical SMILES for Carboprost is CCCCC[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O.

What is the InChIKey of Carboprost?

The InChIKey is DLJKPYFALUEJCK-IIELGFQLSA-N. The full InChI is InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19-,21+/m1/s1.

What are the key properties of Carboprost?

Carboprost has a molecular weight of 368.51 g/mol, XLogP of 3.43, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Carboprost is sourced from PubChem (CID 5281075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5281075 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 502 — approved-drug record (CC BY-SA 4.0)

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