(2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid;(1S)-1-phenylethanamine

C37H61NO4 — CID 46901805

IUPAC(2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid;(1S)-1-phenylethanamine
SMILESCCCCCCCCCCC[C@H](C[C@H](O)[C@H](CCCCCC)C(=O)O)OCc1ccccc1.C[C@H](N)c1ccccc1
InChIInChI=1S/C29H50O4.C8H11N/c1-3-5-7-9-10-11-12-13-17-21-26(33-24-25-19-15-14-16-20-25)23-28(30)27(29(31)32)22-18-8-6-4-2;1-7(9)8-5-3-2-4-6-8/h14-16,19-20,26-28,30H,3-13,17-18,21-24H2,1-2H3,(H,31,32);2-7H,9H2,1H3/t26-,27+,28+;7-/m10/s1
InChIKeyJWZHOIQKEORMDQ-UUYYBNIKSA-N
MW583.90 g/mol
LogP9.62
Rot. Bonds23

About (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid;(1S)-1-phenylethanamine

(2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid;(1S)-1-phenylethanamine (PubChem CID 46901805) has the molecular formula C37H61NO4 and a molecular weight of 583.90 g/mol. Its IUPAC name is (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid;(1S)-1-phenylethanamine.

Molecular Properties

Compound Name(2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid;(1S)-1-phenylethanamine
PubChem CID46901805
Molecular FormulaC37H61NO4
Molecular Weight583.90 g/mol
Exact Mass583.46
IUPAC Name(2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid;(1S)-1-phenylethanamine
SMILESCCCCCCCCCCC[C@H](C[C@H](O)[C@H](CCCCCC)C(=O)O)OCc1ccccc1.C[C@H](N)c1ccccc1
InChIInChI=1S/C29H50O4.C8H11N/c1-3-5-7-9-10-11-12-13-17-21-26(33-24-25-19-15-14-16-20-25)23-28(30)27(29(31)32)22-18-8-6-4-2;1-7(9)8-5-3-2-4-6-8/h14-16,19-20,26-28,30H,3-13,17-18,21-24H2,1-2H3,(H,31,32);2-7H,9H2,1H3/t26-,27+,28+;7-/m10/s1
InChIKeyJWZHOIQKEORMDQ-UUYYBNIKSA-N
XLogP9.62
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.90
LogP ≤ 59.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid;(1S)-1-phenylethanamine?
The IUPAC name of (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid;(1S)-1-phenylethanamine (CID 46901805) is (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid;(1S)-1-phenylethanamine.
What is the SMILES notation for (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid;(1S)-1-phenylethanamine?
The canonical SMILES for (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid;(1S)-1-phenylethanamine is CCCCCCCCCCC[C@H](C[C@H](O)[C@H](CCCCCC)C(=O)O)OCc1ccccc1.C[C@H](N)c1ccccc1.
What is the InChIKey of (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid;(1S)-1-phenylethanamine?
The InChIKey is JWZHOIQKEORMDQ-UUYYBNIKSA-N. The full InChI is InChI=1S/C29H50O4.C8H11N/c1-3-5-7-9-10-11-12-13-17-21-26(33-24-25-19-15-14-16-20-25)23-28(30)27(29(31)32)22-18-8-6-4-2;1-7(9)8-5-3-2-4-6-8/h14-16,19-20,26-28,30H,3-13,17-18,21-24H2,1-2H3,(H,31,32);2-7H,9H2,1H3/t26-,27+,28+;7-/m10/s1.
What are the key properties of (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid;(1S)-1-phenylethanamine?
(2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid;(1S)-1-phenylethanamine has a molecular weight of 583.90 g/mol, XLogP of 9.62, 23 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid;(1S)-1-phenylethanamine is sourced from PubChem (CID 46901805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).