[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-2-[5-(benzylamino)-6-oxo-6-phenylmethoxyhexoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

C94H101NO19 — CID 131747734

IUPAC[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-2-[5-(benzylamino)-6-oxo-6-phenylmethoxyhexoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
SMILESO=C(O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OCc3ccccc3)[C@@H](O[C@H]3[C@@H](OCCCCC(NCc4ccccc4)C(=O)OCc4ccccc4)O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)O[C@@H]2COCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O)c1ccccc1
InChIInChI=1S/C94H101NO19/c96-81-83(104-59-71-41-19-5-20-42-71)78(64-100-56-68-35-13-2-14-36-68)110-94(87(81)112-90(98)76-51-29-10-30-52-76)113-84-79(65-101-57-69-37-15-3-16-38-69)111-93(86(82(84)97)106-61-73-45-23-7-24-46-73)114-89-88(107-62-74-47-25-8-26-48-74)85(105-60-72-43-21-6-22-44-72)80(66-102-58-70-39-17-4-18-40-70)109-92(89)103-54-32-31-53-77(95-55-67-33-11-1-12-34-67)91(99)108-63-75-49-27-9-28-50-75/h1-30,33-52,77-89,92-97H,31-32,53-66H2/t77?,78-,79-,80-,81+,82+,83-,84-,85-,86-,87-,88+,89-,92+,93-,94+/m1/s1
InChIKeyOURXMDQKBNHLQH-HMQSTQLFSA-N
MW1548.83 g/mol
LogP13.96
Rot. Bonds42

About [(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-2-[5-(benzylamino)-6-oxo-6-phenylmethoxyhexoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-2-[5-(benzylamino)-6-oxo-6-phenylmethoxyhexoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (PubChem CID 131747734) has the molecular formula C94H101NO19 and a molecular weight of 1548.83 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-2-[5-(benzylamino)-6-oxo-6-phenylmethoxyhexoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-2-[5-(benzylamino)-6-oxo-6-phenylmethoxyhexoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
PubChem CID131747734
Molecular FormulaC94H101NO19
Molecular Weight1548.83 g/mol
Exact Mass1547.70
IUPAC Name[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-2-[5-(benzylamino)-6-oxo-6-phenylmethoxyhexoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
SMILESO=C(O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OCc3ccccc3)[C@@H](O[C@H]3[C@@H](OCCCCC(NCc4ccccc4)C(=O)OCc4ccccc4)O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)O[C@@H]2COCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O)c1ccccc1
InChIInChI=1S/C94H101NO19/c96-81-83(104-59-71-41-19-5-20-42-71)78(64-100-56-68-35-13-2-14-36-68)110-94(87(81)112-90(98)76-51-29-10-30-52-76)113-84-79(65-101-57-69-37-15-3-16-38-69)111-93(86(82(84)97)106-61-73-45-23-7-24-46-73)114-89-88(107-62-74-47-25-8-26-48-74)85(105-60-72-43-21-6-22-44-72)80(66-102-58-70-39-17-4-18-40-70)109-92(89)103-54-32-31-53-77(95-55-67-33-11-1-12-34-67)91(99)108-63-75-49-27-9-28-50-75/h1-30,33-52,77-89,92-97H,31-32,53-66H2/t77?,78-,79-,80-,81+,82+,83-,84-,85-,86-,87-,88+,89-,92+,93-,94+/m1/s1
InChIKeyOURXMDQKBNHLQH-HMQSTQLFSA-N
XLogP13.96
TPSA225.08 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds42
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001548.83
LogP ≤ 513.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-2-[5-(benzylamino)-6-oxo-6-phenylmethoxyhexoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-(6-methoxy-6-oxohexoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 25132889
[(2S,3R,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-(6-methoxy-6-oxohexoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 25133572
[(2R,3S,4S,5S,6R)-3,5-dibenzoyloxy-4-hydroxy-6-[(2S,3S,4S,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 90897429
dibenzyl 2-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]propanedioate
CID 58850430
methyl 6-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4S,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexanoate
CID 25132893
[(2R,3R,4S,5S,6R)-5-hydroxy-2-octoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 101468827
[3-benzoyloxy-6-[2-[3-benzoyloxy-2-[2-[3-benzoyloxy-2-[2-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 177487740
[4-benzoyloxy-2-methyl-6-phenylmethoxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 162959437
methyl 9-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate
CID 87909107
[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-3-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 10843799
[(2R,3S,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 71313933
[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 101071812

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-2-[5-(benzylamino)-6-oxo-6-phenylmethoxyhexoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-2-[5-(benzylamino)-6-oxo-6-phenylmethoxyhexoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (CID 131747734) is [(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-2-[5-(benzylamino)-6-oxo-6-phenylmethoxyhexoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-2-[5-(benzylamino)-6-oxo-6-phenylmethoxyhexoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-2-[5-(benzylamino)-6-oxo-6-phenylmethoxyhexoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is O=C(O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OCc3ccccc3)[C@@H](O[C@H]3[C@@H](OCCCCC(NCc4ccccc4)C(=O)OCc4ccccc4)O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)O[C@@H]2COCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O)c1ccccc1.
What is the InChIKey of [(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-2-[5-(benzylamino)-6-oxo-6-phenylmethoxyhexoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The InChIKey is OURXMDQKBNHLQH-HMQSTQLFSA-N. The full InChI is InChI=1S/C94H101NO19/c96-81-83(104-59-71-41-19-5-20-42-71)78(64-100-56-68-35-13-2-14-36-68)110-94(87(81)112-90(98)76-51-29-10-30-52-76)113-84-79(65-101-57-69-37-15-3-16-38-69)111-93(86(82(84)97)106-61-73-45-23-7-24-46-73)114-89-88(107-62-74-47-25-8-26-48-74)85(105-60-72-43-21-6-22-44-72)80(66-102-58-70-39-17-4-18-40-70)109-92(89)103-54-32-31-53-77(95-55-67-33-11-1-12-34-67)91(99)108-63-75-49-27-9-28-50-75/h1-30,33-52,77-89,92-97H,31-32,53-66H2/t77?,78-,79-,80-,81+,82+,83-,84-,85-,86-,87-,88+,89-,92+,93-,94+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-2-[5-(benzylamino)-6-oxo-6-phenylmethoxyhexoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-2-[5-(benzylamino)-6-oxo-6-phenylmethoxyhexoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate has a molecular weight of 1548.83 g/mol, XLogP of 13.96, 42 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-2-[5-(benzylamino)-6-oxo-6-phenylmethoxyhexoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 131747734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).