(2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenoic acid

C30H52O7 — CID 101206529

About (2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenoic acid

(2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenoic acid (PubChem CID 101206529) has the molecular formula C30H52O7 and a molecular weight of 524.74 g/mol. Its IUPAC name is (2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenoic acid.

Molecular Properties

• Compound Name: (2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenoic acid
• PubChem CID: 101206529
• Molecular Formula: C30H52O7
• Molecular Weight: 524.74 g/mol
• Exact Mass: 524.37
• IUPAC Name: (2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenoic acid
• SMILES: C/C(=C\CC[C@](C)(O)[C@@H](O)CC/C(C)=C/CC/C=C(\C)CC[C@H](O)[C@@](C)(O)CC/C=C(\C)C(=O)O)CO
• InChI: InChI=1S/C30H52O7/c1-22(15-17-26(32)29(5,36)19-9-13-24(3)21-31)11-7-8-12-23(2)16-18-27(33)30(6,37)20-10-14-25(4)28(34)35/h11-14,26-27,31-33,36-37H,7-10,15-21H2,1-6H3,(H,34,35)/b22-11+,23-12+,24-13+,25-14+/t26-,27-,29-,30-/m0/s1
• InChIKey: SJSJMAGSLBEBJS-QODJIQEDSA-N
• XLogP: 4.97
• TPSA: 138.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.74
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenoic acid?

The IUPAC name of (2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenoic acid (CID 101206529) is (2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenoic acid.

What is the SMILES notation for (2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenoic acid?

The canonical SMILES for (2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenoic acid is C/C(=C\CC[C@](C)(O)[C@@H](O)CC/C(C)=C/CC/C=C(\C)CC[C@H](O)[C@@](C)(O)CC/C=C(\C)C(=O)O)CO.

What is the InChIKey of (2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenoic acid?

The InChIKey is SJSJMAGSLBEBJS-QODJIQEDSA-N. The full InChI is InChI=1S/C30H52O7/c1-22(15-17-26(32)29(5,36)19-9-13-24(3)21-31)11-7-8-12-23(2)16-18-27(33)30(6,37)20-10-14-25(4)28(34)35/h11-14,26-27,31-33,36-37H,7-10,15-21H2,1-6H3,(H,34,35)/b22-11+,23-12+,24-13+,25-14+/t26-,27-,29-,30-/m0/s1.

What are the key properties of (2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenoic acid?

(2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenoic acid has a molecular weight of 524.74 g/mol, XLogP of 4.97, 19 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenoic acid is sourced from PubChem (CID 101206529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).