[(2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate

C50H85NO9 — CID 56628263

IUPAC[(2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate
SMILESCCCCCCCCCCCCCC=C[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@H]1O[C@H](CO)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C50H85NO9/c1-5-7-9-11-13-15-17-19-21-23-25-27-32-36-42(57-48(55)40-34-30-29-31-35-40)41(39-56-49-45(54)47-46(43(38-52)58-49)59-50(3,4)60-47)51-44(53)37-33-28-26-24-22-20-18-16-14-12-10-8-6-2/h29-32,34-36,41-43,45-47,49,52,54H,5-28,33,37-39H2,1-4H3,(H,51,53)/t41-,42+,43+,45+,46-,47+,49-/m0/s1
InChIKeyKURHJKYWOSWPPL-YEGLBKJDSA-N
MW844.23 g/mol
LogP11.05
Rot. Bonds35

About [(2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate

[(2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate (PubChem CID 56628263) has the molecular formula C50H85NO9 and a molecular weight of 844.23 g/mol. Its IUPAC name is [(2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate
PubChem CID56628263
Molecular FormulaC50H85NO9
Molecular Weight844.23 g/mol
Exact Mass843.62
IUPAC Name[(2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate
SMILESCCCCCCCCCCCCCC=C[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@H]1O[C@H](CO)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C50H85NO9/c1-5-7-9-11-13-15-17-19-21-23-25-27-32-36-42(57-48(55)40-34-30-29-31-35-40)41(39-56-49-45(54)47-46(43(38-52)58-49)59-50(3,4)60-47)51-44(53)37-33-28-26-24-22-20-18-16-14-12-10-8-6-2/h29-32,34-36,41-43,45-47,49,52,54H,5-28,33,37-39H2,1-4H3,(H,51,53)/t41-,42+,43+,45+,46-,47+,49-/m0/s1
InChIKeyKURHJKYWOSWPPL-YEGLBKJDSA-N
XLogP11.05
TPSA132.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds35
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.23
LogP ≤ 511.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate with MolForge

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Related Compounds

[(E,2S,3R)-1-[[(3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate
CID 10557489
[(E,2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate
CID 22876208
[1-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate
CID 54565247
[(2S,3R)-2-(hexanoylamino)-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-3-yl] benzoate
CID 56614473
[(E,2S,3R)-2-(hexadecanoylamino)-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoctadec-4-en-3-yl] benzoate
CID 10581508
[(2R,3R,4S,5S,6S)-4-benzoyloxy-6-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 56629851
[(2S,3R,4S,5R,6R)-2-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-carboxyoxy-6-(carboxyoxymethyl)-4-hydroxy-2-methyloxan-3-yl] benzoate
CID 56637686
[(2R,3R,4S,5S,6S)-4-benzoyloxy-6-[(E,2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl] benzoate
CID 22876206
[(2S,3R)-1-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]oxan-2-yl]oxy-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate
CID 154176765
[(2S,3R)-1-[[(4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate
CID 56605931
[(2R,3R,4R,5S,6R)-3-benzoyloxy-2-[(E,2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-6-(2,2-dimethylpropanoyloxymethyl)-5-sulfooxyoxan-4-yl] benzoate
CID 10772644
N-[(E,2S,3R)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]hexadecanamide
CID 45039325

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate?
The IUPAC name of [(2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate (CID 56628263) is [(2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate.
What is the SMILES notation for [(2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate?
The canonical SMILES for [(2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate is CCCCCCCCCCCCCC=C[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@H]1O[C@H](CO)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate?
The InChIKey is KURHJKYWOSWPPL-YEGLBKJDSA-N. The full InChI is InChI=1S/C50H85NO9/c1-5-7-9-11-13-15-17-19-21-23-25-27-32-36-42(57-48(55)40-34-30-29-31-35-40)41(39-56-49-45(54)47-46(43(38-52)58-49)59-50(3,4)60-47)51-44(53)37-33-28-26-24-22-20-18-16-14-12-10-8-6-2/h29-32,34-36,41-43,45-47,49,52,54H,5-28,33,37-39H2,1-4H3,(H,51,53)/t41-,42+,43+,45+,46-,47+,49-/m0/s1.
What are the key properties of [(2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate?
[(2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate has a molecular weight of 844.23 g/mol, XLogP of 11.05, 35 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate is sourced from PubChem (CID 56628263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).