(2S,3S,4S)-4-amino-2-[(5Z,9Z)-hexacosa-5,9-dienyl]oxolan-3-ol

C30H57NO2 — CID 50901043

IUPAC(2S,3S,4S)-4-amino-2-[(5Z,9Z)-hexacosa-5,9-dienyl]oxolan-3-ol
SMILESCCCCCCCCCCCCCCCC/C=C\CC/C=C\CCCC[C@@H]1OC[C@H](N)[C@@H]1O
InChIInChI=1S/C30H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-30(32)28(31)27-33-29/h17-18,21-22,28-30,32H,2-16,19-20,23-27,31H2,1H3/b18-17-,22-21-/t28-,29-,30-/m0/s1
InChIKeyALQUBUWDXLROPS-NKLHEEPMSA-N
MW463.79 g/mol
LogP8.40
Rot. Bonds23

About (2S,3S,4S)-4-amino-2-[(5Z,9Z)-hexacosa-5,9-dienyl]oxolan-3-ol

(2S,3S,4S)-4-amino-2-[(5Z,9Z)-hexacosa-5,9-dienyl]oxolan-3-ol (PubChem CID 50901043) has the molecular formula C30H57NO2 and a molecular weight of 463.79 g/mol. Its IUPAC name is (2S,3S,4S)-4-amino-2-[(5Z,9Z)-hexacosa-5,9-dienyl]oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4S)-4-amino-2-[(5Z,9Z)-hexacosa-5,9-dienyl]oxolan-3-ol
PubChem CID50901043
Molecular FormulaC30H57NO2
Molecular Weight463.79 g/mol
Exact Mass463.44
IUPAC Name(2S,3S,4S)-4-amino-2-[(5Z,9Z)-hexacosa-5,9-dienyl]oxolan-3-ol
SMILESCCCCCCCCCCCCCCCC/C=C\CC/C=C\CCCC[C@@H]1OC[C@H](N)[C@@H]1O
InChIInChI=1S/C30H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-30(32)28(31)27-33-29/h17-18,21-22,28-30,32H,2-16,19-20,23-27,31H2,1H3/b18-17-,22-21-/t28-,29-,30-/m0/s1
InChIKeyALQUBUWDXLROPS-NKLHEEPMSA-N
XLogP8.40
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.79
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-amino-2-[(5Z,9Z)-hexacosa-5,9-dienyl]oxolan-3-ol?
The IUPAC name of (2S,3S,4S)-4-amino-2-[(5Z,9Z)-hexacosa-5,9-dienyl]oxolan-3-ol (CID 50901043) is (2S,3S,4S)-4-amino-2-[(5Z,9Z)-hexacosa-5,9-dienyl]oxolan-3-ol.
What is the SMILES notation for (2S,3S,4S)-4-amino-2-[(5Z,9Z)-hexacosa-5,9-dienyl]oxolan-3-ol?
The canonical SMILES for (2S,3S,4S)-4-amino-2-[(5Z,9Z)-hexacosa-5,9-dienyl]oxolan-3-ol is CCCCCCCCCCCCCCCC/C=C\CC/C=C\CCCC[C@@H]1OC[C@H](N)[C@@H]1O.
What is the InChIKey of (2S,3S,4S)-4-amino-2-[(5Z,9Z)-hexacosa-5,9-dienyl]oxolan-3-ol?
The InChIKey is ALQUBUWDXLROPS-NKLHEEPMSA-N. The full InChI is InChI=1S/C30H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-30(32)28(31)27-33-29/h17-18,21-22,28-30,32H,2-16,19-20,23-27,31H2,1H3/b18-17-,22-21-/t28-,29-,30-/m0/s1.
What are the key properties of (2S,3S,4S)-4-amino-2-[(5Z,9Z)-hexacosa-5,9-dienyl]oxolan-3-ol?
(2S,3S,4S)-4-amino-2-[(5Z,9Z)-hexacosa-5,9-dienyl]oxolan-3-ol has a molecular weight of 463.79 g/mol, XLogP of 8.40, 23 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-amino-2-[(5Z,9Z)-hexacosa-5,9-dienyl]oxolan-3-ol is sourced from PubChem (CID 50901043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).