sodium [(2S,3S,4S,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate

C47H82NNaO11S — CID 90664079

IUPACsodium [(2S,3S,4S,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OCc1ccccc1)[C@H](CO[C@@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C47H83NO11S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-41(56-36-39-32-28-27-29-33-39)40(37-57-47-46(52)45(51)44(50)42(59-47)38-58-60(53,54)55)48-43(49)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2;/h27-30,32-34,40-42,44-47,50-52H,3-26,31,35-38H2,1-2H3,(H,48,49)(H,53,54,55);/q;+1/p-1/b34-30+;/t40-,41+,42-,44+,45-,46-,47+;/m0./s1
InChIKeyNTVLWJVHLMFFFZ-UBLXORILSA-M
MW892.23 g/mol
LogP6.10
Rot. Bonds38

About sodium [(2S,3S,4S,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate

sodium [(2S,3S,4S,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate (PubChem CID 90664079) has the molecular formula C47H82NNaO11S and a molecular weight of 892.23 g/mol. Its IUPAC name is sodium [(2S,3S,4S,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate.

Molecular Properties

Compound Namesodium [(2S,3S,4S,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate
PubChem CID90664079
Molecular FormulaC47H82NNaO11S
Molecular Weight892.23 g/mol
Exact Mass891.55
IUPAC Namesodium [(2S,3S,4S,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OCc1ccccc1)[C@H](CO[C@@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C47H83NO11S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-41(56-36-39-32-28-27-29-33-39)40(37-57-47-46(52)45(51)44(50)42(59-47)38-58-60(53,54)55)48-43(49)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2;/h27-30,32-34,40-42,44-47,50-52H,3-26,31,35-38H2,1-2H3,(H,48,49)(H,53,54,55);/q;+1/p-1/b34-30+;/t40-,41+,42-,44+,45-,46-,47+;/m0./s1
InChIKeyNTVLWJVHLMFFFZ-UBLXORILSA-M
XLogP6.10
TPSA183.91 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds38
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.23
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze sodium [(2S,3S,4S,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside
CID 2801971
Benzyl 2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranoside
CID 5288344
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
8-(4-fluorophenyl)-N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}octanamide
CID 25105144
N-[(2S,3S,4R)-1-({4-O-[(4-chlorophenyl)methyl]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
CID 135567474
benzyl N-acetyl-alpha-D-galactosaminide
CID 122253
N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]icosanamide
CID 137321184
1-O-(alpha-D-galactopyranosyl)-N-[11-(4-fluorophenyl)undecanoyl]phytosphingosine
CID 25105201
disodium;[(2R,3S,4S,5S,6S)-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-dihydroxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate
CID 90664075
disodium;[(2R,3S,4S,5R,6S)-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-5-hydroxy-6-(hydroxymethyl)-3-sulfonatooxyoxan-4-yl] sulfate
CID 90664087

Frequently Asked Questions

What is the IUPAC name of sodium [(2S,3S,4S,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate?
The IUPAC name of sodium [(2S,3S,4S,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate (CID 90664079) is sodium [(2S,3S,4S,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate.
What is the SMILES notation for sodium [(2S,3S,4S,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate?
The canonical SMILES for sodium [(2S,3S,4S,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate is CCCCCCCCCCCCC/C=C/[C@@H](OCc1ccccc1)[C@H](CO[C@@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCCCCC.[Na+].
What is the InChIKey of sodium [(2S,3S,4S,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate?
The InChIKey is NTVLWJVHLMFFFZ-UBLXORILSA-M. The full InChI is InChI=1S/C47H83NO11S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-41(56-36-39-32-28-27-29-33-39)40(37-57-47-46(52)45(51)44(50)42(59-47)38-58-60(53,54)55)48-43(49)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2;/h27-30,32-34,40-42,44-47,50-52H,3-26,31,35-38H2,1-2H3,(H,48,49)(H,53,54,55);/q;+1/p-1/b34-30+;/t40-,41+,42-,44+,45-,46-,47+;/m0./s1.
What are the key properties of sodium [(2S,3S,4S,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate?
sodium [(2S,3S,4S,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate has a molecular weight of 892.23 g/mol, XLogP of 6.10, 38 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,3S,4S,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate is sourced from PubChem (CID 90664079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).