Dehydroeburicoic Acid

C₃₁H₄₈O₃ — CID 15250826

About Dehydroeburicoic Acid

Dehydroeburicoic Acid (PubChem CID 15250826) has the molecular formula C₃₁H₄₈O₃ and a molecular weight of 468.72 g/mol. Its IUPAC name is (2R)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid.

Molecular Properties

• Compound Name: Dehydroeburicoic Acid
• PubChem CID: 15250826
• Molecular Formula: C₃₁H₄₈O₃
• Molecular Weight: 468.72 g/mol
• Exact Mass: 468.36
• IUPAC Name: (2R)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
• SMILES: C=C(CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C
• InChI: InChI=1S/C31H48O3/c1-19(2)20(3)9-10-21(27(33)34)22-13-17-31(8)24-11-12-25-28(4,5)26(32)15-16-29(25,6)23(24)14-18-30(22,31)7/h11,14,19,21-22,25-26,32H,3,9-10,12-13,15-18H2,1-2,4-8H3,(H,33,34)/t21-,22-,25+,26+,29-,30-,31+/m1/s1
• InChIKey: ONFPYGOMAADWAT-OXUZYLMNSA-N
• XLogP: 7.57
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.72
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Dehydroeburicoic Acid?

The IUPAC name of Dehydroeburicoic Acid (CID 15250826) is (2R)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid.

What is the SMILES notation for Dehydroeburicoic Acid?

The canonical SMILES for Dehydroeburicoic Acid is C=C(CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C.

What is the InChIKey of Dehydroeburicoic Acid?

The InChIKey is ONFPYGOMAADWAT-OXUZYLMNSA-N. The full InChI is InChI=1S/C31H48O3/c1-19(2)20(3)9-10-21(27(33)34)22-13-17-31(8)24-11-12-25-28(4,5)26(32)15-16-29(25,6)23(24)14-18-30(22,31)7/h11,14,19,21-22,25-26,32H,3,9-10,12-13,15-18H2,1-2,4-8H3,(H,33,34)/t21-,22-,25+,26+,29-,30-,31+/m1/s1.

What are the key properties of Dehydroeburicoic Acid?

Dehydroeburicoic Acid has a molecular weight of 468.72 g/mol, XLogP of 7.57, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Dehydroeburicoic Acid is sourced from PubChem (CID 15250826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15250826 — identifiers, structure, computed properties (public domain)

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