[(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

C68H97NO9 — CID 56605931

IUPAC[(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
SMILESCCCCCCCCCCCCCC=C[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C68H97NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-39-49-60(76-66(71)57-45-35-29-36-46-57)59(69-62(70)50-40-26-24-22-20-18-16-14-12-10-8-6-4-2)53-74-68-65(73-52-56-43-33-28-34-44-56)64(72-51-55-41-31-27-32-42-55)63-61(77-68)54-75-67(78-63)58-47-37-30-38-48-58/h27-39,41-49,59-61,63-65,67-68H,3-26,40,50-54H2,1-2H3,(H,69,70)/t59-,60+,61+,63-,64-,65+,67?,68-/m0/s1
InChIKeyCRJPMJWWHGXODP-FCALNYPASA-N
MW1072.52 g/mol
LogP16.46
Rot. Bonds41

About [(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

[(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 (PubChem CID 56605931) has the molecular formula C68H97NO9 and a molecular weight of 1072.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID56605931
Molecular FormulaC68H97NO9
Molecular Weight1072.52 g/mol
Exact Mass1071.72
IUPAC Name[(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
SMILESCCCCCCCCCCCCCC=C[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C68H97NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-39-49-60(76-66(71)57-45-35-29-36-46-57)59(69-62(70)50-40-26-24-22-20-18-16-14-12-10-8-6-4-2)53-74-68-65(73-52-56-43-33-28-34-44-56)64(72-51-55-41-31-27-32-42-55)63-61(77-68)54-75-67(78-63)58-47-37-30-38-48-58/h27-39,41-49,59-61,63-65,67-68H,3-26,40,50-54H2,1-2H3,(H,69,70)/t59-,60+,61+,63-,64-,65+,67?,68-/m0/s1
InChIKeyCRJPMJWWHGXODP-FCALNYPASA-N
XLogP16.46
TPSA110.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds41
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001072.52
LogP ≤ 516.46
H-Bond Donors ≤ 51
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-[[(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 with MolForge

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Related Compounds

[(E,2S,3R)-1-[[(4aR,6R,7R,8S,8aS)-2-phenyl-7,8-disulfooxy-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 102425732
[(4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadecoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 56607609
[(2S,3R)-1-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azidoundec-4-en-3-yl] benzoate
CID 56626157
[(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
N-[(2S,3S,4R)-1-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-hydroxy-3-phenylmethoxypentan-2-yl]-11-(3,4-difluorophenyl)undecanamide
CID 146997075
[(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
[(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
[(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
N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]dodecanamide
CID 22802643
N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide
CID 22802646
[(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-[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCCCC=C[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(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?
The InChIKey is CRJPMJWWHGXODP-FCALNYPASA-N. The full InChI is InChI=1S/C68H97NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-39-49-60(76-66(71)57-45-35-29-36-46-57)59(69-62(70)50-40-26-24-22-20-18-16-14-12-10-8-6-4-2)53-74-68-65(73-52-56-43-33-28-34-44-56)64(72-51-55-41-31-27-32-42-55)63-61(77-68)54-75-67(78-63)58-47-37-30-38-48-58/h27-39,41-49,59-61,63-65,67-68H,3-26,40,50-54H2,1-2H3,(H,69,70)/t59-,60+,61+,63-,64-,65+,67?,68-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1072.52 g/mol, XLogP of 16.46, 41 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 56605931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).