Reticulataxanthin

C₃₃H₄₄O₂ — CID 131752077

About Reticulataxanthin

Reticulataxanthin (PubChem CID 131752077) has the molecular formula C₃₃H₄₄O₂ and a molecular weight of 472.71 g/mol. Its IUPAC name is (3Z,5E,7Z,9E,11E,13Z,15E,17Z,19E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one.

Molecular Properties

• Compound Name: Reticulataxanthin
• PubChem CID: 131752077
• Molecular Formula: C₃₃H₄₄O₂
• Molecular Weight: 472.71 g/mol
• Exact Mass: 472.33
• IUPAC Name: (3Z,5E,7Z,9E,11E,13Z,15E,17Z,19E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one
• SMILES: CC(=O)/C=C\C(C)=C\C=C/C(C)=C/C=C/C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CC(O)CC1(C)C
• InChI: InChI=1S/C33H44O2/c1-25(15-11-17-27(3)19-21-30(6)34)13-9-10-14-26(2)16-12-18-28(4)20-22-32-29(5)23-31(35)24-33(32,7)8/h9-22,31,35H,23-24H2,1-8H3/b10-9+,15-11-,16-12+,21-19-,22-20+,25-13+,26-14-,27-17+,28-18-
• InChIKey: JNRFHJQRIUJTNO-DBTGPYIJSA-N
• XLogP: 8.64
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.71
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Reticulataxanthin?

The IUPAC name of Reticulataxanthin (CID 131752077) is (3Z,5E,7Z,9E,11E,13Z,15E,17Z,19E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one.

What is the SMILES notation for Reticulataxanthin?

The canonical SMILES for Reticulataxanthin is CC(=O)/C=C\C(C)=C\C=C/C(C)=C/C=C/C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CC(O)CC1(C)C.

What is the InChIKey of Reticulataxanthin?

The InChIKey is JNRFHJQRIUJTNO-DBTGPYIJSA-N. The full InChI is InChI=1S/C33H44O2/c1-25(15-11-17-27(3)19-21-30(6)34)13-9-10-14-26(2)16-12-18-28(4)20-22-32-29(5)23-31(35)24-33(32,7)8/h9-22,31,35H,23-24H2,1-8H3/b10-9+,15-11-,16-12+,21-19-,22-20+,25-13+,26-14-,27-17+,28-18-.

What are the key properties of Reticulataxanthin?

Reticulataxanthin has a molecular weight of 472.71 g/mol, XLogP of 8.64, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Reticulataxanthin is sourced from PubChem (CID 131752077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 131752077 — identifiers, structure, computed properties (public domain)

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