[(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] 6-phenylhexanoate

C36H63NO9 — CID 118216227

IUPAC[(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] 6-phenylhexanoate
SMILESCCCCCCCCCCCCCC[C@@H](OC(=O)CCCCCc1ccccc1)[C@@H](O)[C@@H](N)CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C36H63NO9/c1-2-3-4-5-6-7-8-9-10-11-12-18-23-29(45-31(39)24-19-14-17-22-27-20-15-13-16-21-27)32(40)28(37)26-44-36-35(43)34(42)33(41)30(25-38)46-36/h13,15-16,20-21,28-30,32-36,38,40-43H,2-12,14,17-19,22-26,37H2,1H3/t28-,29+,30?,32-,33-,34-,35?,36-/m0/s1
InChIKeyKERYPVPTAGGHEH-FZCABMFCSA-N
MW653.90 g/mol
LogP4.30
Rot. Bonds26

About [(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] 6-phenylhexanoate

[(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] 6-phenylhexanoate (PubChem CID 118216227) has the molecular formula C36H63NO9 and a molecular weight of 653.90 g/mol. Its IUPAC name is [(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] 6-phenylhexanoate.

Molecular Properties

Compound Name[(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] 6-phenylhexanoate
PubChem CID118216227
Molecular FormulaC36H63NO9
Molecular Weight653.90 g/mol
Exact Mass653.45
IUPAC Name[(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] 6-phenylhexanoate
SMILESCCCCCCCCCCCCCC[C@@H](OC(=O)CCCCCc1ccccc1)[C@@H](O)[C@@H](N)CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C36H63NO9/c1-2-3-4-5-6-7-8-9-10-11-12-18-23-29(45-31(39)24-19-14-17-22-27-20-15-13-16-21-27)32(40)28(37)26-44-36-35(43)34(42)33(41)30(25-38)46-36/h13,15-16,20-21,28-30,32-36,38,40-43H,2-12,14,17-19,22-26,37H2,1H3/t28-,29+,30?,32-,33-,34-,35?,36-/m0/s1
InChIKeyKERYPVPTAGGHEH-FZCABMFCSA-N
XLogP4.30
TPSA171.93 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.90
LogP ≤ 54.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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,4R)-2-amino-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] 6-phenylhexanoate?
The IUPAC name of [(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] 6-phenylhexanoate (CID 118216227) is [(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] 6-phenylhexanoate.
What is the SMILES notation for [(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] 6-phenylhexanoate?
The canonical SMILES for [(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] 6-phenylhexanoate is CCCCCCCCCCCCCC[C@@H](OC(=O)CCCCCc1ccccc1)[C@@H](O)[C@@H](N)CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O.
What is the InChIKey of [(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] 6-phenylhexanoate?
The InChIKey is KERYPVPTAGGHEH-FZCABMFCSA-N. The full InChI is InChI=1S/C36H63NO9/c1-2-3-4-5-6-7-8-9-10-11-12-18-23-29(45-31(39)24-19-14-17-22-27-20-15-13-16-21-27)32(40)28(37)26-44-36-35(43)34(42)33(41)30(25-38)46-36/h13,15-16,20-21,28-30,32-36,38,40-43H,2-12,14,17-19,22-26,37H2,1H3/t28-,29+,30?,32-,33-,34-,35?,36-/m0/s1.
What are the key properties of [(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] 6-phenylhexanoate?
[(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] 6-phenylhexanoate has a molecular weight of 653.90 g/mol, XLogP of 4.30, 26 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] 6-phenylhexanoate is sourced from PubChem (CID 118216227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).