4-[9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid

C28H42O6 — CID 162893155

About 4-[9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid

4-[9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid (PubChem CID 162893155) has the molecular formula C28H42O6 and a molecular weight of 474.64 g/mol. Its IUPAC name is 4-[9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid.

Molecular Properties

• Compound Name: 4-[9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid
• PubChem CID: 162893155
• Molecular Formula: C28H42O6
• Molecular Weight: 474.64 g/mol
• Exact Mass: 474.30
• IUPAC Name: 4-[9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid
• SMILES: C=C(C)C1CC(O)C2=C(C(=O)CC3(C)C(C(C)CCC(=O)O)CCC23C)C1(C)CCC(=O)OC
• InChI: InChI=1S/C28H42O6/c1-16(2)19-14-20(29)25-24(26(19,4)12-11-23(33)34-7)21(30)15-28(6)18(10-13-27(25,28)5)17(3)8-9-22(31)32/h17-20,29H,1,8-15H2,2-7H3,(H,31,32)
• InChIKey: NIMMHBASIZOWOI-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.64
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid?

The IUPAC name of 4-[9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid (CID 162893155) is 4-[9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid.

What is the SMILES notation for 4-[9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid?

The canonical SMILES for 4-[9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid is C=C(C)C1CC(O)C2=C(C(=O)CC3(C)C(C(C)CCC(=O)O)CCC23C)C1(C)CCC(=O)OC.

What is the InChIKey of 4-[9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid?

The InChIKey is NIMMHBASIZOWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O6/c1-16(2)19-14-20(29)25-24(26(19,4)12-11-23(33)34-7)21(30)15-28(6)18(10-13-27(25,28)5)17(3)8-9-22(31)32/h17-20,29H,1,8-15H2,2-7H3,(H,31,32).

What are the key properties of 4-[9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid?

4-[9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid has a molecular weight of 474.64 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid is sourced from PubChem (CID 162893155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).