(2S,3R,5Z,8R,9E,11Z,14Z,17Z,20Z,28R,29S)-2,29-diaminotriaconta-5,9,11,14,17,20-hexaene-3,8,28-triol

C30H52N2O3 — CID 162928861

About (2S,3R,5Z,8R,9E,11Z,14Z,17Z,20Z,28R,29S)-2,29-diaminotriaconta-5,9,11,14,17,20-hexaene-3,8,28-triol

(2S,3R,5Z,8R,9E,11Z,14Z,17Z,20Z,28R,29S)-2,29-diaminotriaconta-5,9,11,14,17,20-hexaene-3,8,28-triol (PubChem CID 162928861) has the molecular formula C30H52N2O3 and a molecular weight of 488.76 g/mol. Its IUPAC name is (2S,3R,5Z,8R,9E,11Z,14Z,17Z,20Z,28R,29S)-2,29-diaminotriaconta-5,9,11,14,17,20-hexaene-3,8,28-triol.

Molecular Properties

• Compound Name: (2S,3R,5Z,8R,9E,11Z,14Z,17Z,20Z,28R,29S)-2,29-diaminotriaconta-5,9,11,14,17,20-hexaene-3,8,28-triol
• PubChem CID: 162928861
• Molecular Formula: C30H52N2O3
• Molecular Weight: 488.76 g/mol
• Exact Mass: 488.40
• IUPAC Name: (2S,3R,5Z,8R,9E,11Z,14Z,17Z,20Z,28R,29S)-2,29-diaminotriaconta-5,9,11,14,17,20-hexaene-3,8,28-triol
• SMILES: C[C@H](N)[C@H](O)C/C=C\C[C@@H](O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC[C@@H](O)[C@H](C)N
• InChI: InChI=1S/C30H52N2O3/c1-26(31)29(34)24-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-22-28(33)23-20-21-25-30(35)27(2)32/h3-4,7-10,14,16,18,20-22,26-30,33-35H,5-6,11-13,15,17,19,23-25,31-32H2,1-2H3/b4-3-,9-7-,10-8-,16-14-,21-20-,22-18+/t26-,27-,28-,29+,30+/m0/s1
• InChIKey: SRMFEHHBFSEVCX-XSOAGCRLSA-N
• XLogP: 5.39
• TPSA: 112.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.76
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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,3R,5Z,8R,9E,11Z,14Z,17Z,20Z,28R,29S)-2,29-diaminotriaconta-5,9,11,14,17,20-hexaene-3,8,28-triol?

The IUPAC name of (2S,3R,5Z,8R,9E,11Z,14Z,17Z,20Z,28R,29S)-2,29-diaminotriaconta-5,9,11,14,17,20-hexaene-3,8,28-triol (CID 162928861) is (2S,3R,5Z,8R,9E,11Z,14Z,17Z,20Z,28R,29S)-2,29-diaminotriaconta-5,9,11,14,17,20-hexaene-3,8,28-triol.

What is the SMILES notation for (2S,3R,5Z,8R,9E,11Z,14Z,17Z,20Z,28R,29S)-2,29-diaminotriaconta-5,9,11,14,17,20-hexaene-3,8,28-triol?

The canonical SMILES for (2S,3R,5Z,8R,9E,11Z,14Z,17Z,20Z,28R,29S)-2,29-diaminotriaconta-5,9,11,14,17,20-hexaene-3,8,28-triol is C[C@H](N)[C@H](O)C/C=C\C[C@@H](O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC[C@@H](O)[C@H](C)N.

What is the InChIKey of (2S,3R,5Z,8R,9E,11Z,14Z,17Z,20Z,28R,29S)-2,29-diaminotriaconta-5,9,11,14,17,20-hexaene-3,8,28-triol?

The InChIKey is SRMFEHHBFSEVCX-XSOAGCRLSA-N. The full InChI is InChI=1S/C30H52N2O3/c1-26(31)29(34)24-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-22-28(33)23-20-21-25-30(35)27(2)32/h3-4,7-10,14,16,18,20-22,26-30,33-35H,5-6,11-13,15,17,19,23-25,31-32H2,1-2H3/b4-3-,9-7-,10-8-,16-14-,21-20-,22-18+/t26-,27-,28-,29+,30+/m0/s1.

What are the key properties of (2S,3R,5Z,8R,9E,11Z,14Z,17Z,20Z,28R,29S)-2,29-diaminotriaconta-5,9,11,14,17,20-hexaene-3,8,28-triol?

(2S,3R,5Z,8R,9E,11Z,14Z,17Z,20Z,28R,29S)-2,29-diaminotriaconta-5,9,11,14,17,20-hexaene-3,8,28-triol has a molecular weight of 488.76 g/mol, XLogP of 5.39, 21 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,5Z,8R,9E,11Z,14Z,17Z,20Z,28R,29S)-2,29-diaminotriaconta-5,9,11,14,17,20-hexaene-3,8,28-triol is sourced from PubChem (CID 162928861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).