(2S,3S,4R)-2-azido-1-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxybutoxy]-3-[(2-methylpropan-2-yl)oxy]octadecan-4-ol

C37H67N3O6 — CID 91576922

IUPAC(2S,3S,4R)-2-azido-1-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxybutoxy]-3-[(2-methylpropan-2-yl)oxy]octadecan-4-ol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](OC(C)(C)C)[C@H](COC[C@H](O)[C@H](COCc1ccccc1)OC(C)(C)C)N=[N+]=[N-]
InChIInChI=1S/C37H67N3O6/c1-8-9-10-11-12-13-14-15-16-17-18-22-25-32(41)35(46-37(5,6)7)31(39-40-38)27-44-28-33(42)34(45-36(2,3)4)29-43-26-30-23-20-19-21-24-30/h19-21,23-24,31-35,41-42H,8-18,22,25-29H2,1-7H3/t31-,32+,33-,34-,35-/m0/s1
InChIKeyFWVMFSHLDGEHIO-XJZSZEIDSA-N
MW649.96 g/mol
LogP9.08
Rot. Bonds27

About (2S,3S,4R)-2-azido-1-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxybutoxy]-3-[(2-methylpropan-2-yl)oxy]octadecan-4-ol

(2S,3S,4R)-2-azido-1-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxybutoxy]-3-[(2-methylpropan-2-yl)oxy]octadecan-4-ol (PubChem CID 91576922) has the molecular formula C37H67N3O6 and a molecular weight of 649.96 g/mol. Its IUPAC name is (2S,3S,4R)-2-azido-1-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxybutoxy]-3-[(2-methylpropan-2-yl)oxy]octadecan-4-ol.

Molecular Properties

Compound Name(2S,3S,4R)-2-azido-1-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxybutoxy]-3-[(2-methylpropan-2-yl)oxy]octadecan-4-ol
PubChem CID91576922
Molecular FormulaC37H67N3O6
Molecular Weight649.96 g/mol
Exact Mass649.50
IUPAC Name(2S,3S,4R)-2-azido-1-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxybutoxy]-3-[(2-methylpropan-2-yl)oxy]octadecan-4-ol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](OC(C)(C)C)[C@H](COC[C@H](O)[C@H](COCc1ccccc1)OC(C)(C)C)N=[N+]=[N-]
InChIInChI=1S/C37H67N3O6/c1-8-9-10-11-12-13-14-15-16-17-18-22-25-32(41)35(46-37(5,6)7)31(39-40-38)27-44-28-33(42)34(45-36(2,3)4)29-43-26-30-23-20-19-21-24-30/h19-21,23-24,31-35,41-42H,8-18,22,25-29H2,1-7H3/t31-,32+,33-,34-,35-/m0/s1
InChIKeyFWVMFSHLDGEHIO-XJZSZEIDSA-N
XLogP9.08
TPSA126.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.96
LogP ≤ 59.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2S,3S,4R)-2-azido-1-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxybutoxy]-3-[(2-methylpropan-2-yl)oxy]octadecan-4-ol with MolForge

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Related Compounds

(2S,3S,4R)-1-[(5R,7R,7aR)-6,7-dimethyl-4-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-2-azido-3-[(2-methylpropan-2-yl)oxy]octadecan-4-ol
CID 70935087
(2S,3S)-2-azido-1,3-bis(phenylmethoxy)octadecan-6-one
CID 46856229
(3S,4S,5R)-3-azido-5-phenylmethoxynonadecan-4-ol
CID 121337238
(2R,3S)-3-azido-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutan-2-ol
CID 10247403
(2S,3S,4R)-2-azido-4-phenylmethoxy-1-trityloxyoctadecan-3-ol
CID 140800620
[(2R,3R)-2-azido-1-phenylmethoxyhexan-3-yl] acetate
CID 10108329
[(E,2S,3R)-2-azido-3-phenylmethoxyoctadec-4-enoxy]methylbenzene
CID 10413843
(2S,3R,4S,5R)-2-azido-3,4,6-tris(phenylmethoxy)hexane-1,5-diol
CID 102034824
(2S,3S,4R)-4-azido-2,3,5-tris(phenylmethoxy)pentanal
CID 102408830
(2S,3S,4S)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypentan-2-ol
CID 102160249
[(2R)-2-methylheptoxy]methylbenzene
CID 126666980
(4S,5S,6S)-5-methyl-6-[(2-methylpropan-2-yl)oxy]-9-phenylmethoxynonan-4-ol
CID 11404946

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-2-azido-1-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxybutoxy]-3-[(2-methylpropan-2-yl)oxy]octadecan-4-ol?
The IUPAC name of (2S,3S,4R)-2-azido-1-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxybutoxy]-3-[(2-methylpropan-2-yl)oxy]octadecan-4-ol (CID 91576922) is (2S,3S,4R)-2-azido-1-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxybutoxy]-3-[(2-methylpropan-2-yl)oxy]octadecan-4-ol.
What is the SMILES notation for (2S,3S,4R)-2-azido-1-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxybutoxy]-3-[(2-methylpropan-2-yl)oxy]octadecan-4-ol?
The canonical SMILES for (2S,3S,4R)-2-azido-1-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxybutoxy]-3-[(2-methylpropan-2-yl)oxy]octadecan-4-ol is CCCCCCCCCCCCCC[C@@H](O)[C@@H](OC(C)(C)C)[C@H](COC[C@H](O)[C@H](COCc1ccccc1)OC(C)(C)C)N=[N+]=[N-].
What is the InChIKey of (2S,3S,4R)-2-azido-1-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxybutoxy]-3-[(2-methylpropan-2-yl)oxy]octadecan-4-ol?
The InChIKey is FWVMFSHLDGEHIO-XJZSZEIDSA-N. The full InChI is InChI=1S/C37H67N3O6/c1-8-9-10-11-12-13-14-15-16-17-18-22-25-32(41)35(46-37(5,6)7)31(39-40-38)27-44-28-33(42)34(45-36(2,3)4)29-43-26-30-23-20-19-21-24-30/h19-21,23-24,31-35,41-42H,8-18,22,25-29H2,1-7H3/t31-,32+,33-,34-,35-/m0/s1.
What are the key properties of (2S,3S,4R)-2-azido-1-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxybutoxy]-3-[(2-methylpropan-2-yl)oxy]octadecan-4-ol?
(2S,3S,4R)-2-azido-1-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxybutoxy]-3-[(2-methylpropan-2-yl)oxy]octadecan-4-ol has a molecular weight of 649.96 g/mol, XLogP of 9.08, 27 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2-azido-1-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxybutoxy]-3-[(2-methylpropan-2-yl)oxy]octadecan-4-ol is sourced from PubChem (CID 91576922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).