disodium;[(4aS,6R,7S,8S,8aR)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-2-phenyl-7-sulfonatooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] sulfate

C54H85NNa2O14S2 — CID 90664089

IUPACdisodium;[(4aS,6R,7S,8S,8aR)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-2-phenyl-7-sulfonatooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] sulfate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OCc1ccccc1)[C@H](CO[C@@H]1O[C@H]2COC(c3ccccc3)O[C@H]2[C@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-])NC(=O)CCCCCCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C54H87NO14S2.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-39-47(63-41-44-35-29-27-30-36-44)46(55-49(56)40-34-26-24-22-20-18-16-14-12-10-8-6-4-2)42-64-54-52(69-71(60,61)62)51(68-70(57,58)59)50-48(66-54)43-65-53(67-50)45-37-31-28-32-38-45;;/h27-33,35-39,46-48,50-54H,3-26,34,40-43H2,1-2H3,(H,55,56)(H,57,58,59)(H,60,61,62);;/q;2*+1/p-2/b39-33+;;/t46-,47+,48-,50+,51-,52-,53?,54+;;/m0../s1
InChIKeyOXJAXLWWHXMAMQ-TUZZWGHMSA-L
MW1082.38 g/mol
LogP5.35
Rot. Bonds40

About disodium;[(4aS,6R,7S,8S,8aR)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-2-phenyl-7-sulfonatooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] sulfate

disodium;[(4aS,6R,7S,8S,8aR)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-2-phenyl-7-sulfonatooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] sulfate (PubChem CID 90664089) has the molecular formula C54H85NNa2O14S2 and a molecular weight of 1082.38 g/mol. Its IUPAC name is disodium;[(4aS,6R,7S,8S,8aR)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-2-phenyl-7-sulfonatooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] sulfate.

Molecular Properties

Compound Namedisodium;[(4aS,6R,7S,8S,8aR)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-2-phenyl-7-sulfonatooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] sulfate
PubChem CID90664089
Molecular FormulaC54H85NNa2O14S2
Molecular Weight1082.38 g/mol
Exact Mass1081.52
IUPAC Namedisodium;[(4aS,6R,7S,8S,8aR)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-2-phenyl-7-sulfonatooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] sulfate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OCc1ccccc1)[C@H](CO[C@@H]1O[C@H]2COC(c3ccccc3)O[C@H]2[C@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-])NC(=O)CCCCCCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C54H87NO14S2.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-39-47(63-41-44-35-29-27-30-36-44)46(55-49(56)40-34-26-24-22-20-18-16-14-12-10-8-6-4-2)42-64-54-52(69-71(60,61)62)51(68-70(57,58)59)50-48(66-54)43-65-53(67-50)45-37-31-28-32-38-45;;/h27-33,35-39,46-48,50-54H,3-26,34,40-43H2,1-2H3,(H,55,56)(H,57,58,59)(H,60,61,62);;/q;2*+1/p-2/b39-33+;;/t46-,47+,48-,50+,51-,52-,53?,54+;;/m0../s1
InChIKeyOXJAXLWWHXMAMQ-TUZZWGHMSA-L
XLogP5.35
TPSA208.11 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds40
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001082.38
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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 disodium;[(4aS,6R,7S,8S,8aR)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-2-phenyl-7-sulfonatooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;[(4aS,6R,7S,8S,8aR)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-2-phenyl-7-sulfonatooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] sulfate?
The IUPAC name of disodium;[(4aS,6R,7S,8S,8aR)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-2-phenyl-7-sulfonatooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] sulfate (CID 90664089) is disodium;[(4aS,6R,7S,8S,8aR)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-2-phenyl-7-sulfonatooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] sulfate.
What is the SMILES notation for disodium;[(4aS,6R,7S,8S,8aR)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-2-phenyl-7-sulfonatooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] sulfate?
The canonical SMILES for disodium;[(4aS,6R,7S,8S,8aR)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-2-phenyl-7-sulfonatooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] sulfate is CCCCCCCCCCCCC/C=C/[C@@H](OCc1ccccc1)[C@H](CO[C@@H]1O[C@H]2COC(c3ccccc3)O[C@H]2[C@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-])NC(=O)CCCCCCCCCCCCCCC.[Na+].[Na+].
What is the InChIKey of disodium;[(4aS,6R,7S,8S,8aR)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-2-phenyl-7-sulfonatooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] sulfate?
The InChIKey is OXJAXLWWHXMAMQ-TUZZWGHMSA-L. The full InChI is InChI=1S/C54H87NO14S2.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-39-47(63-41-44-35-29-27-30-36-44)46(55-49(56)40-34-26-24-22-20-18-16-14-12-10-8-6-4-2)42-64-54-52(69-71(60,61)62)51(68-70(57,58)59)50-48(66-54)43-65-53(67-50)45-37-31-28-32-38-45;;/h27-33,35-39,46-48,50-54H,3-26,34,40-43H2,1-2H3,(H,55,56)(H,57,58,59)(H,60,61,62);;/q;2*+1/p-2/b39-33+;;/t46-,47+,48-,50+,51-,52-,53?,54+;;/m0../s1.
What are the key properties of disodium;[(4aS,6R,7S,8S,8aR)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-2-phenyl-7-sulfonatooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] sulfate?
disodium;[(4aS,6R,7S,8S,8aR)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-2-phenyl-7-sulfonatooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] sulfate has a molecular weight of 1082.38 g/mol, XLogP of 5.35, 40 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(4aS,6R,7S,8S,8aR)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-2-phenyl-7-sulfonatooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] sulfate is sourced from PubChem (CID 90664089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).