6-[6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-5-benzoyloxy-4-[3,4-dibenzoyloxy-5-[3-benzoyloxy-6-carboxy-4-[3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-(3,4-dibenzoyloxy-6-carboxy-5-hydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3-hydroxyoxane-2-carboxylic acid

C130H113N3O47 — CID 177467685

IUPAC6-[6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-5-benzoyloxy-4-[3,4-dibenzoyloxy-5-[3-benzoyloxy-6-carboxy-4-[3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-(3,4-dibenzoyloxy-6-carboxy-5-hydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3-hydroxyoxane-2-carboxylic acid
SMILES[N-]=[N+]=NCCCOC1OC(COC(=O)c2ccccc2)C(OC2OC(C(=O)O)C(O)C(OC3OC(COC(=O)c4ccccc4)C(OC4OC(C(=O)O)C(O)C(OC5OC(COC(=O)c6ccccc6)C(OC6OC(C(=O)O)C(O)C(OC(=O)c7ccccc7)C6OC(=O)c6ccccc6)C(OC(=O)c6ccccc6)C5OC(=O)c5ccccc5)C4OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C130H113N3O47/c131-133-132-67-40-68-156-125-106(170-122(153)82-61-34-11-35-62-82)100(164-116(147)76-49-22-5-23-50-76)91(85(160-125)69-157-112(143)72-41-14-1-15-42-72)173-129-104(168-120(151)80-57-30-9-31-58-80)95(89(135)98(179-129)110(139)140)176-127-108(172-124(155)84-65-38-13-39-66-84)102(166-118(149)78-53-26-7-27-54-78)93(87(162-127)71-159-114(145)74-45-18-3-19-46-74)175-130-105(169-121(152)81-59-32-10-33-60-81)96(90(136)99(180-130)111(141)142)177-126-107(171-123(154)83-63-36-12-37-64-83)101(165-117(148)77-51-24-6-25-52-77)92(86(161-126)70-158-113(144)73-43-16-2-17-44-73)174-128-103(167-119(150)79-55-28-8-29-56-79)94(88(134)97(178-128)109(137)138)163-115(146)75-47-20-4-21-48-75/h1-39,41-66,85-108,125-130,134-136H,40,67-71H2,(H,137,138)(H,139,140)(H,141,142)
InChIKeyDRULWAOJOUHXKZ-UHFFFAOYSA-N
MW2469.31 g/mol
LogP12.14
Rot. Bonds47

About 6-[6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-5-benzoyloxy-4-[3,4-dibenzoyloxy-5-[3-benzoyloxy-6-carboxy-4-[3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-(3,4-dibenzoyloxy-6-carboxy-5-hydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3-hydroxyoxane-2-carboxylic acid

6-[6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-5-benzoyloxy-4-[3,4-dibenzoyloxy-5-[3-benzoyloxy-6-carboxy-4-[3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-(3,4-dibenzoyloxy-6-carboxy-5-hydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3-hydroxyoxane-2-carboxylic acid (PubChem CID 177467685) has the molecular formula C130H113N3O47 and a molecular weight of 2469.31 g/mol. Its IUPAC name is 6-[6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-5-benzoyloxy-4-[3,4-dibenzoyloxy-5-[3-benzoyloxy-6-carboxy-4-[3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-(3,4-dibenzoyloxy-6-carboxy-5-hydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-5-benzoyloxy-4-[3,4-dibenzoyloxy-5-[3-benzoyloxy-6-carboxy-4-[3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-(3,4-dibenzoyloxy-6-carboxy-5-hydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3-hydroxyoxane-2-carboxylic acid
PubChem CID177467685
Molecular FormulaC130H113N3O47
Molecular Weight2469.31 g/mol
Exact Mass2467.65
IUPAC Name6-[6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-5-benzoyloxy-4-[3,4-dibenzoyloxy-5-[3-benzoyloxy-6-carboxy-4-[3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-(3,4-dibenzoyloxy-6-carboxy-5-hydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3-hydroxyoxane-2-carboxylic acid
SMILES[N-]=[N+]=NCCCOC1OC(COC(=O)c2ccccc2)C(OC2OC(C(=O)O)C(O)C(OC3OC(COC(=O)c4ccccc4)C(OC4OC(C(=O)O)C(O)C(OC5OC(COC(=O)c6ccccc6)C(OC6OC(C(=O)O)C(O)C(OC(=O)c7ccccc7)C6OC(=O)c6ccccc6)C(OC(=O)c6ccccc6)C5OC(=O)c5ccccc5)C4OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C130H113N3O47/c131-133-132-67-40-68-156-125-106(170-122(153)82-61-34-11-35-62-82)100(164-116(147)76-49-22-5-23-50-76)91(85(160-125)69-157-112(143)72-41-14-1-15-42-72)173-129-104(168-120(151)80-57-30-9-31-58-80)95(89(135)98(179-129)110(139)140)176-127-108(172-124(155)84-65-38-13-39-66-84)102(166-118(149)78-53-26-7-27-54-78)93(87(162-127)71-159-114(145)74-45-18-3-19-46-74)175-130-105(169-121(152)81-59-32-10-33-60-81)96(90(136)99(180-130)111(141)142)177-126-107(171-123(154)83-63-36-12-37-64-83)101(165-117(148)77-51-24-6-25-52-77)92(86(161-126)70-158-113(144)73-43-16-2-17-44-73)174-128-103(167-119(150)79-55-28-8-29-56-79)94(88(134)97(178-128)109(137)138)163-115(146)75-47-20-4-21-48-75/h1-39,41-66,85-108,125-130,134-136H,40,67-71H2,(H,137,138)(H,139,140)(H,141,142)
InChIKeyDRULWAOJOUHXKZ-UHFFFAOYSA-N
XLogP12.14
TPSA674.01 Ų
H-Bond Donors6
H-Bond Acceptors45
Rotatable Bonds47
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002469.31
LogP ≤ 512.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 6-[6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-5-benzoyloxy-4-[3,4-dibenzoyloxy-5-[3-benzoyloxy-6-carboxy-4-[3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-(3,4-dibenzoyloxy-6-carboxy-5-hydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3-hydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

[(3R,4S,6R)-4,5-dibenzoyloxy-6-butoxy-3-[(2S,4S,5S)-3,4-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 89404794
[(2R,3R,4S,5S,6S)-6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 71712501
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 101078535
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxy-4-oxobutoxy)oxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 101372159
[(3R,4S,6R)-6-[(2S,4S,5S)-2-(5-azidopentoxy)-4-[(2S,3S,5S)-3,4-dibenzoyloxy-5-[(2R)-butan-2-yl]oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate
CID 159639204
[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-4-hydroxyoxan-2-yl]methyl benzoate
CID 102303682
[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-5-[(2R,3R,4R,5R,6R)-3-azido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-4,5-dibenzoyloxy-6-prop-2-enoxyoxan-2-yl]methyl benzoate
CID 132514488
[(2R,3R,4S,5R,6S)-4,5,6-tribenzoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 87439957
[(2R,3R,4S,5R,6R)-2-(2-azidoethoxy)-3-benzoyloxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
CID 175255081
[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 102303687
[(3R,4S,6S)-5-benzoyloxy-6-[(2R,3R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl benzoate
CID 59921539
[(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-3-yl]oxy-4-hydroxyoxan-2-yl]methyl benzoate
CID 11286214

Frequently Asked Questions

What is the IUPAC name of 6-[6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-5-benzoyloxy-4-[3,4-dibenzoyloxy-5-[3-benzoyloxy-6-carboxy-4-[3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-(3,4-dibenzoyloxy-6-carboxy-5-hydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3-hydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-5-benzoyloxy-4-[3,4-dibenzoyloxy-5-[3-benzoyloxy-6-carboxy-4-[3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-(3,4-dibenzoyloxy-6-carboxy-5-hydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3-hydroxyoxane-2-carboxylic acid (CID 177467685) is 6-[6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-5-benzoyloxy-4-[3,4-dibenzoyloxy-5-[3-benzoyloxy-6-carboxy-4-[3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-(3,4-dibenzoyloxy-6-carboxy-5-hydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-5-benzoyloxy-4-[3,4-dibenzoyloxy-5-[3-benzoyloxy-6-carboxy-4-[3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-(3,4-dibenzoyloxy-6-carboxy-5-hydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-5-benzoyloxy-4-[3,4-dibenzoyloxy-5-[3-benzoyloxy-6-carboxy-4-[3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-(3,4-dibenzoyloxy-6-carboxy-5-hydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3-hydroxyoxane-2-carboxylic acid is [N-]=[N+]=NCCCOC1OC(COC(=O)c2ccccc2)C(OC2OC(C(=O)O)C(O)C(OC3OC(COC(=O)c4ccccc4)C(OC4OC(C(=O)O)C(O)C(OC5OC(COC(=O)c6ccccc6)C(OC6OC(C(=O)O)C(O)C(OC(=O)c7ccccc7)C6OC(=O)c6ccccc6)C(OC(=O)c6ccccc6)C5OC(=O)c5ccccc5)C4OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of 6-[6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-5-benzoyloxy-4-[3,4-dibenzoyloxy-5-[3-benzoyloxy-6-carboxy-4-[3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-(3,4-dibenzoyloxy-6-carboxy-5-hydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3-hydroxyoxane-2-carboxylic acid?
The InChIKey is DRULWAOJOUHXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C130H113N3O47/c131-133-132-67-40-68-156-125-106(170-122(153)82-61-34-11-35-62-82)100(164-116(147)76-49-22-5-23-50-76)91(85(160-125)69-157-112(143)72-41-14-1-15-42-72)173-129-104(168-120(151)80-57-30-9-31-58-80)95(89(135)98(179-129)110(139)140)176-127-108(172-124(155)84-65-38-13-39-66-84)102(166-118(149)78-53-26-7-27-54-78)93(87(162-127)71-159-114(145)74-45-18-3-19-46-74)175-130-105(169-121(152)81-59-32-10-33-60-81)96(90(136)99(180-130)111(141)142)177-126-107(171-123(154)83-63-36-12-37-64-83)101(165-117(148)77-51-24-6-25-52-77)92(86(161-126)70-158-113(144)73-43-16-2-17-44-73)174-128-103(167-119(150)79-55-28-8-29-56-79)94(88(134)97(178-128)109(137)138)163-115(146)75-47-20-4-21-48-75/h1-39,41-66,85-108,125-130,134-136H,40,67-71H2,(H,137,138)(H,139,140)(H,141,142).
What are the key properties of 6-[6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-5-benzoyloxy-4-[3,4-dibenzoyloxy-5-[3-benzoyloxy-6-carboxy-4-[3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-(3,4-dibenzoyloxy-6-carboxy-5-hydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3-hydroxyoxane-2-carboxylic acid?
6-[6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-5-benzoyloxy-4-[3,4-dibenzoyloxy-5-[3-benzoyloxy-6-carboxy-4-[3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-(3,4-dibenzoyloxy-6-carboxy-5-hydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3-hydroxyoxane-2-carboxylic acid has a molecular weight of 2469.31 g/mol, XLogP of 12.14, 47 rotatable bonds, 6 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-5-benzoyloxy-4-[3,4-dibenzoyloxy-5-[3-benzoyloxy-6-carboxy-4-[3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-(3,4-dibenzoyloxy-6-carboxy-5-hydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 177467685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).