(2S,3S,4E,6E,10Z,13Z,16Z,19Z,22Z,26E,28S,29S)-2,29-diaminotriaconta-4,6,10,13,16,19,22,26-octaene-3,28-diol

C30H48N2O2 — CID 163194696

About (2S,3S,4E,6E,10Z,13Z,16Z,19Z,22Z,26E,28S,29S)-2,29-diaminotriaconta-4,6,10,13,16,19,22,26-octaene-3,28-diol

(2S,3S,4E,6E,10Z,13Z,16Z,19Z,22Z,26E,28S,29S)-2,29-diaminotriaconta-4,6,10,13,16,19,22,26-octaene-3,28-diol (PubChem CID 163194696) has the molecular formula C30H48N2O2 and a molecular weight of 468.73 g/mol. Its IUPAC name is (2S,3S,4E,6E,10Z,13Z,16Z,19Z,22Z,26E,28S,29S)-2,29-diaminotriaconta-4,6,10,13,16,19,22,26-octaene-3,28-diol.

Molecular Properties

• Compound Name: (2S,3S,4E,6E,10Z,13Z,16Z,19Z,22Z,26E,28S,29S)-2,29-diaminotriaconta-4,6,10,13,16,19,22,26-octaene-3,28-diol
• PubChem CID: 163194696
• Molecular Formula: C30H48N2O2
• Molecular Weight: 468.73 g/mol
• Exact Mass: 468.37
• IUPAC Name: (2S,3S,4E,6E,10Z,13Z,16Z,19Z,22Z,26E,28S,29S)-2,29-diaminotriaconta-4,6,10,13,16,19,22,26-octaene-3,28-diol
• SMILES: C[C@H](N)[C@@H](O)/C=C/C=C/CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/[C@H](O)[C@H](C)N
• InChI: InChI=1S/C30H48N2O2/c1-27(31)29(33)25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-30(34)28(2)32/h3,5-6,8-9,11-12,14-15,17,20,22-30,33-34H,4,7,10,13,16,18-19,21,31-32H2,1-2H3/b5-3-,8-6-,11-9-,14-12-,17-15-,22-20+,25-23+,26-24+/t27-,28-,29-,30-/m0/s1
• InChIKey: WVXXLSBPRGHRHS-MADRGNLTSA-N
• XLogP: 5.97
• TPSA: 92.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.73
LogP ≤ 5	5.97
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4E,6E,10Z,13Z,16Z,19Z,22Z,26E,28S,29S)-2,29-diaminotriaconta-4,6,10,13,16,19,22,26-octaene-3,28-diol?

The IUPAC name of (2S,3S,4E,6E,10Z,13Z,16Z,19Z,22Z,26E,28S,29S)-2,29-diaminotriaconta-4,6,10,13,16,19,22,26-octaene-3,28-diol (CID 163194696) is (2S,3S,4E,6E,10Z,13Z,16Z,19Z,22Z,26E,28S,29S)-2,29-diaminotriaconta-4,6,10,13,16,19,22,26-octaene-3,28-diol.

What is the SMILES notation for (2S,3S,4E,6E,10Z,13Z,16Z,19Z,22Z,26E,28S,29S)-2,29-diaminotriaconta-4,6,10,13,16,19,22,26-octaene-3,28-diol?

The canonical SMILES for (2S,3S,4E,6E,10Z,13Z,16Z,19Z,22Z,26E,28S,29S)-2,29-diaminotriaconta-4,6,10,13,16,19,22,26-octaene-3,28-diol is C[C@H](N)[C@@H](O)/C=C/C=C/CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/[C@H](O)[C@H](C)N.

What is the InChIKey of (2S,3S,4E,6E,10Z,13Z,16Z,19Z,22Z,26E,28S,29S)-2,29-diaminotriaconta-4,6,10,13,16,19,22,26-octaene-3,28-diol?

The InChIKey is WVXXLSBPRGHRHS-MADRGNLTSA-N. The full InChI is InChI=1S/C30H48N2O2/c1-27(31)29(33)25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-30(34)28(2)32/h3,5-6,8-9,11-12,14-15,17,20,22-30,33-34H,4,7,10,13,16,18-19,21,31-32H2,1-2H3/b5-3-,8-6-,11-9-,14-12-,17-15-,22-20+,25-23+,26-24+/t27-,28-,29-,30-/m0/s1.

What are the key properties of (2S,3S,4E,6E,10Z,13Z,16Z,19Z,22Z,26E,28S,29S)-2,29-diaminotriaconta-4,6,10,13,16,19,22,26-octaene-3,28-diol?

(2S,3S,4E,6E,10Z,13Z,16Z,19Z,22Z,26E,28S,29S)-2,29-diaminotriaconta-4,6,10,13,16,19,22,26-octaene-3,28-diol has a molecular weight of 468.73 g/mol, XLogP of 5.97, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4E,6E,10Z,13Z,16Z,19Z,22Z,26E,28S,29S)-2,29-diaminotriaconta-4,6,10,13,16,19,22,26-octaene-3,28-diol is sourced from PubChem (CID 163194696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).