[(2R)-1-[[(2S,3R,4E,8E)-3-[tert-butyl(diphenyl)silyl]oxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]amino]-1-oxooctadecan-2-yl] acetate

C61H101NO10Si — CID 11829156

IUPAC[(2R)-1-[[(2S,3R,4E,8E)-3-[tert-butyl(diphenyl)silyl]oxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]amino]-1-oxooctadecan-2-yl] acetate
SMILESCCCCCCCCCCCCCCCC[C@@H](OC(C)=O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C61H101NO10Si/c1-8-10-12-14-16-17-18-19-20-21-22-24-26-36-45-54(70-49(4)64)59(68)62-52(47-69-60-58(67)57(66)56(65)55(46-63)71-60)53(44-37-27-31-39-48(3)38-30-25-23-15-13-11-9-2)72-73(61(5,6)7,50-40-32-28-33-41-50)51-42-34-29-35-43-51/h28-29,32-35,37,39-44,52-58,60,63,65-67H,8-27,30-31,36,38,45-47H2,1-7H3,(H,62,68)/b44-37+,48-39+/t52-,53+,54+,55+,56+,57-,58+,60+/m0/s1
InChIKeyYGSMXXZJQGSNQA-HVPSBCTPSA-N
MW1036.56 g/mol
LogP11.46
Rot. Bonds39

About [(2R)-1-[[(2S,3R,4E,8E)-3-[tert-butyl(diphenyl)silyl]oxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]amino]-1-oxooctadecan-2-yl] acetate

[(2R)-1-[[(2S,3R,4E,8E)-3-[tert-butyl(diphenyl)silyl]oxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]amino]-1-oxooctadecan-2-yl] acetate (PubChem CID 11829156) has the molecular formula C61H101NO10Si and a molecular weight of 1036.56 g/mol. Its IUPAC name is [(2R)-1-[[(2S,3R,4E,8E)-3-[tert-butyl(diphenyl)silyl]oxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]amino]-1-oxooctadecan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-[[(2S,3R,4E,8E)-3-[tert-butyl(diphenyl)silyl]oxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]amino]-1-oxooctadecan-2-yl] acetate
PubChem CID11829156
Molecular FormulaC61H101NO10Si
Molecular Weight1036.56 g/mol
Exact Mass1035.72
IUPAC Name[(2R)-1-[[(2S,3R,4E,8E)-3-[tert-butyl(diphenyl)silyl]oxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]amino]-1-oxooctadecan-2-yl] acetate
SMILESCCCCCCCCCCCCCCCC[C@@H](OC(C)=O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C61H101NO10Si/c1-8-10-12-14-16-17-18-19-20-21-22-24-26-36-45-54(70-49(4)64)59(68)62-52(47-69-60-58(67)57(66)56(65)55(46-63)71-60)53(44-37-27-31-39-48(3)38-30-25-23-15-13-11-9-2)72-73(61(5,6)7,50-40-32-28-33-41-50)51-42-34-29-35-43-51/h28-29,32-35,37,39-44,52-58,60,63,65-67H,8-27,30-31,36,38,45-47H2,1-7H3,(H,62,68)/b44-37+,48-39+/t52-,53+,54+,55+,56+,57-,58+,60+/m0/s1
InChIKeyYGSMXXZJQGSNQA-HVPSBCTPSA-N
XLogP11.46
TPSA164.01 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds39
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.56
LogP ≤ 511.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R)-1-[[(2S,3R,4E,8E)-3-[tert-butyl(diphenyl)silyl]oxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]amino]-1-oxooctadecan-2-yl] acetate with MolForge

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Related Compounds

1-O-(alpha-D-galactopyranosyl)-N-(6-phenylhexanoyl)phytosphingosine
CID 11621620
1-O-(alpha-D-galactopyranosyl)-N-(8-phenyloctanoyl)phytosphingosine
CID 11650502
1-O-(alpha-D-galactopyranosyl)-N-(10-phenyldecanoyl)phytosphingosine
CID 25105143
N-[(2S,3R)-3-hydroxy-1-{[6-O-(3-phenylpropanoyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide
CID 132473005
1-O-(alpha-D-galactopyranosyl)-N-(11-phenylundecanoyl)phytosphingosine
CID 11571258
N-[(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxy-7-phenyloctyl]hexacosanamide
CID 25117092
10-phenyl-N-[(2R)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]decanamide
CID 46216816
N-[(2S,3R,4S)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-6-phenylhexanamide
CID 46231539
N-[(2S,3S)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-10-phenyldecanamide
CID 46231540
1-O-[4-O-(3-phenylpropyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine
CID 54584472
N-[(2s,3s,4r)-1-(Alpha-D-Galactopyranosyloxy)-3,4-Dihydroxy-16-Phenylhexadecan-2-Yl]octanamide
CID 129900335
N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(4-phenylbut-1-en-2-yloxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide
CID 133081970

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S,3R,4E,8E)-3-[tert-butyl(diphenyl)silyl]oxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]amino]-1-oxooctadecan-2-yl] acetate?
The IUPAC name of [(2R)-1-[[(2S,3R,4E,8E)-3-[tert-butyl(diphenyl)silyl]oxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]amino]-1-oxooctadecan-2-yl] acetate (CID 11829156) is [(2R)-1-[[(2S,3R,4E,8E)-3-[tert-butyl(diphenyl)silyl]oxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]amino]-1-oxooctadecan-2-yl] acetate.
What is the SMILES notation for [(2R)-1-[[(2S,3R,4E,8E)-3-[tert-butyl(diphenyl)silyl]oxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]amino]-1-oxooctadecan-2-yl] acetate?
The canonical SMILES for [(2R)-1-[[(2S,3R,4E,8E)-3-[tert-butyl(diphenyl)silyl]oxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]amino]-1-oxooctadecan-2-yl] acetate is CCCCCCCCCCCCCCCC[C@@H](OC(C)=O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(2R)-1-[[(2S,3R,4E,8E)-3-[tert-butyl(diphenyl)silyl]oxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]amino]-1-oxooctadecan-2-yl] acetate?
The InChIKey is YGSMXXZJQGSNQA-HVPSBCTPSA-N. The full InChI is InChI=1S/C61H101NO10Si/c1-8-10-12-14-16-17-18-19-20-21-22-24-26-36-45-54(70-49(4)64)59(68)62-52(47-69-60-58(67)57(66)56(65)55(46-63)71-60)53(44-37-27-31-39-48(3)38-30-25-23-15-13-11-9-2)72-73(61(5,6)7,50-40-32-28-33-41-50)51-42-34-29-35-43-51/h28-29,32-35,37,39-44,52-58,60,63,65-67H,8-27,30-31,36,38,45-47H2,1-7H3,(H,62,68)/b44-37+,48-39+/t52-,53+,54+,55+,56+,57-,58+,60+/m0/s1.
What are the key properties of [(2R)-1-[[(2S,3R,4E,8E)-3-[tert-butyl(diphenyl)silyl]oxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]amino]-1-oxooctadecan-2-yl] acetate?
[(2R)-1-[[(2S,3R,4E,8E)-3-[tert-butyl(diphenyl)silyl]oxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]amino]-1-oxooctadecan-2-yl] acetate has a molecular weight of 1036.56 g/mol, XLogP of 11.46, 39 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2S,3R,4E,8E)-3-[tert-butyl(diphenyl)silyl]oxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]amino]-1-oxooctadecan-2-yl] acetate is sourced from PubChem (CID 11829156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).