(2R,3R,5R)-5-azido-1,3,4-tris(phenylmethoxy)hexadec-15-en-2-ol

C37H49N3O4 — CID 134937512

IUPAC(2R,3R,5R)-5-azido-1,3,4-tris(phenylmethoxy)hexadec-15-en-2-ol
SMILESC=CCCCCCCCCC[C@@H](N=[N+]=[N-])C(OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C37H49N3O4/c1-2-3-4-5-6-7-8-9-19-26-34(39-40-38)36(43-28-32-22-15-11-16-23-32)37(44-29-33-24-17-12-18-25-33)35(41)30-42-27-31-20-13-10-14-21-31/h2,10-18,20-25,34-37,41H,1,3-9,19,26-30H2/t34-,35-,36?,37-/m1/s1
InChIKeyBYVPGJSKJVGMLW-SHBHGGNHSA-N
MW599.82 g/mol
LogP9.11
Rot. Bonds24

About (2R,3R,5R)-5-azido-1,3,4-tris(phenylmethoxy)hexadec-15-en-2-ol

(2R,3R,5R)-5-azido-1,3,4-tris(phenylmethoxy)hexadec-15-en-2-ol (PubChem CID 134937512) has the molecular formula C37H49N3O4 and a molecular weight of 599.82 g/mol. Its IUPAC name is (2R,3R,5R)-5-azido-1,3,4-tris(phenylmethoxy)hexadec-15-en-2-ol.

Molecular Properties

Compound Name(2R,3R,5R)-5-azido-1,3,4-tris(phenylmethoxy)hexadec-15-en-2-ol
PubChem CID134937512
Molecular FormulaC37H49N3O4
Molecular Weight599.82 g/mol
Exact Mass599.37
IUPAC Name(2R,3R,5R)-5-azido-1,3,4-tris(phenylmethoxy)hexadec-15-en-2-ol
SMILESC=CCCCCCCCCC[C@@H](N=[N+]=[N-])C(OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C37H49N3O4/c1-2-3-4-5-6-7-8-9-19-26-34(39-40-38)36(43-28-32-22-15-11-16-23-32)37(44-29-33-24-17-12-18-25-33)35(41)30-42-27-31-20-13-10-14-21-31/h2,10-18,20-25,34-37,41H,1,3-9,19,26-30H2/t34-,35-,36?,37-/m1/s1
InChIKeyBYVPGJSKJVGMLW-SHBHGGNHSA-N
XLogP9.11
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.82
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R)-5-azido-1,3,4-tris(phenylmethoxy)hexadec-15-en-2-ol?
The IUPAC name of (2R,3R,5R)-5-azido-1,3,4-tris(phenylmethoxy)hexadec-15-en-2-ol (CID 134937512) is (2R,3R,5R)-5-azido-1,3,4-tris(phenylmethoxy)hexadec-15-en-2-ol.
What is the SMILES notation for (2R,3R,5R)-5-azido-1,3,4-tris(phenylmethoxy)hexadec-15-en-2-ol?
The canonical SMILES for (2R,3R,5R)-5-azido-1,3,4-tris(phenylmethoxy)hexadec-15-en-2-ol is C=CCCCCCCCCC[C@@H](N=[N+]=[N-])C(OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1.
What is the InChIKey of (2R,3R,5R)-5-azido-1,3,4-tris(phenylmethoxy)hexadec-15-en-2-ol?
The InChIKey is BYVPGJSKJVGMLW-SHBHGGNHSA-N. The full InChI is InChI=1S/C37H49N3O4/c1-2-3-4-5-6-7-8-9-19-26-34(39-40-38)36(43-28-32-22-15-11-16-23-32)37(44-29-33-24-17-12-18-25-33)35(41)30-42-27-31-20-13-10-14-21-31/h2,10-18,20-25,34-37,41H,1,3-9,19,26-30H2/t34-,35-,36?,37-/m1/s1.
What are the key properties of (2R,3R,5R)-5-azido-1,3,4-tris(phenylmethoxy)hexadec-15-en-2-ol?
(2R,3R,5R)-5-azido-1,3,4-tris(phenylmethoxy)hexadec-15-en-2-ol has a molecular weight of 599.82 g/mol, XLogP of 9.11, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R)-5-azido-1,3,4-tris(phenylmethoxy)hexadec-15-en-2-ol is sourced from PubChem (CID 134937512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).