[(2S,3S,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2,5-bis[(2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-6-(diphenoxyphosphoryloxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate

C134H224N3O21P — CID 87597523

IUPAC[(2S,3S,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2,5-bis[(2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-6-(diphenoxyphosphoryloxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate
SMILESCCCCCCCCCCC[C@H](CC(=O)N[C@H](COCc1ccccc1)CO[C@H]1O[C@H](COP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H](OC[C@@H](COCc2ccccc2)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)C(=O)CCCCCCCCC)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
InChIInChI=1S/C134H224N3O21P/c1-9-17-25-33-41-45-53-57-73-89-114(122(138)97-81-61-49-37-29-21-13-5)101-130(145)156-133-131(137-126(141)104-121(96-76-60-56-48-44-36-28-20-12-4)154-129(144)100-84-64-52-40-32-24-16-8)134(150-110-116(108-148-106-113-87-71-66-72-88-113)136-125(140)103-120(95-75-59-55-47-43-35-27-19-11-3)153-128(143)99-83-63-51-39-31-23-15-7)155-123(111-151-159(146,157-117-90-77-67-78-91-117)158-118-92-79-68-80-93-118)132(133)149-109-115(107-147-105-112-85-69-65-70-86-112)135-124(139)102-119(94-74-58-54-46-42-34-26-18-10-2)152-127(142)98-82-62-50-38-30-22-14-6/h65-72,77-80,85-88,90-93,114-116,119-121,123,131-134H,9-64,73-76,81-84,89,94-111H2,1-8H3,(H,135,139)(H,136,140)(H,137,141)/t114-,115-,116-,119-,120-,121-,123-,131+,132-,133-,134+/m1/s1
InChIKeyHDAZYBDIQMXHFU-VQCOSDHFSA-N
MW2244.24 g/mol
LogP34.92
Rot. Bonds109

About [(2S,3S,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2,5-bis[(2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-6-(diphenoxyphosphoryloxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate

[(2S,3S,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2,5-bis[(2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-6-(diphenoxyphosphoryloxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate (PubChem CID 87597523) has the molecular formula C134H224N3O21P and a molecular weight of 2244.24 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2,5-bis[(2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-6-(diphenoxyphosphoryloxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2,5-bis[(2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-6-(diphenoxyphosphoryloxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate
PubChem CID87597523
Molecular FormulaC134H224N3O21P
Molecular Weight2244.24 g/mol
Exact Mass2242.63
IUPAC Name[(2S,3S,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2,5-bis[(2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-6-(diphenoxyphosphoryloxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate
SMILESCCCCCCCCCCC[C@H](CC(=O)N[C@H](COCc1ccccc1)CO[C@H]1O[C@H](COP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H](OC[C@@H](COCc2ccccc2)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)C(=O)CCCCCCCCC)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
InChIInChI=1S/C134H224N3O21P/c1-9-17-25-33-41-45-53-57-73-89-114(122(138)97-81-61-49-37-29-21-13-5)101-130(145)156-133-131(137-126(141)104-121(96-76-60-56-48-44-36-28-20-12-4)154-129(144)100-84-64-52-40-32-24-16-8)134(150-110-116(108-148-106-113-87-71-66-72-88-113)136-125(140)103-120(95-75-59-55-47-43-35-27-19-11-3)153-128(143)99-83-63-51-39-31-23-15-7)155-123(111-151-159(146,157-117-90-77-67-78-91-117)158-118-92-79-68-80-93-118)132(133)149-109-115(107-147-105-112-85-69-65-70-86-112)135-124(139)102-119(94-74-58-54-46-42-34-26-18-10-2)152-127(142)98-82-62-50-38-30-22-14-6/h65-72,77-80,85-88,90-93,114-116,119-121,123,131-134H,9-64,73-76,81-84,89,94-111H2,1-8H3,(H,135,139)(H,136,140)(H,137,141)/t114-,115-,116-,119-,120-,121-,123-,131+,132-,133-,134+/m1/s1
InChIKeyHDAZYBDIQMXHFU-VQCOSDHFSA-N
XLogP34.92
TPSA300.48 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds109
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002244.24
LogP ≤ 534.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2,5-bis[(2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-6-(diphenoxyphosphoryloxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate with MolForge

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Related Compounds

[(2S,3S,4R,5S,6R)-2-[(3S,6R)-6-decanoyloxy-4-oxo-3-(phenylmethoxymethyl)heptadecoxy]-6-[[(3S,6R)-6-decanoyloxy-4-oxo-3-(phenylmethoxymethyl)heptadecoxy]methyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-diphenoxyphosphoryloxyoxan-4-yl] (3R)-3-decanoyltetradecanoate
CID 87597215
[(3R,4R,5S,6R)-2-[(2S,5R)-5-decanoyloxy-3-oxo-2-(2-phenylmethoxyethyl)hexadecoxy]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-diphenoxyphosphoryloxy-6-(hydroxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate
CID 91389685
4-[[3-diphenoxyphosphoryloxy-6-phenylmethoxy-4-tetradecanoyloxy-5-(3-tetradecanoyloxytetradecanoylamino)oxan-2-yl]methoxy]-4-oxobutanoic acid
CID 78076211
[(2R,3R,4R,5S,6R)-2-[(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-5-diphenoxyphosphoryloxy-3-(2,2,2-trichloroethylperoxycarbonyl)-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-decanoyloxytetradecanoate
CID 20742678
[(2R,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-[(2S)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-oxo-3-phenylmethoxypropoxy]-3-(2,2,2-trichloroethoxycarbonylamino)-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate
CID 54423009
[(2R,3R,4R,5S,6R)-2-[(2S)-2-amino-3-oxo-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-5-diphenoxyphosphoryloxy-6-(hydroxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 22952462
[(2R,3R,4R,5S,6R)-2-[(2S)-3-phenylmethoxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-5-phosphonooxy-3-(2,2,2-trichloroethoxycarbonylamino)-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] 14-tetradecanoyloxytetradecanoate
CID 87598193
(4S)-4-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-[(2R,3S,4R,5S,6R)-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-diphenoxyphosphoryloxy-3-(2,2,2-trichloroethoxycarbonylamino)-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-2-yl]oxypentanoic acid
CID 87597135
[(2R,3R,4R,5S,6R)-2-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylmethoxypropoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate
CID 10582298
[(2R,3S,4R,5S,6R)-3-diphenoxyphosphoryloxy-2-(methoxymethyl)-6-(2-oxo-2-phenylmethoxyethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 101127311
[(2R,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-[(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-oxo-3-phenylmethoxypropoxy]-3-hydroxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate
CID 91470926
[(2R,3S,4R,5S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-diphenoxyphosphoryloxy-6-(2-oxo-2-phenylmethoxyethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 15549057

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2,5-bis[(2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-6-(diphenoxyphosphoryloxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate?
The IUPAC name of [(2S,3S,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2,5-bis[(2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-6-(diphenoxyphosphoryloxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate (CID 87597523) is [(2S,3S,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2,5-bis[(2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-6-(diphenoxyphosphoryloxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate.
What is the SMILES notation for [(2S,3S,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2,5-bis[(2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-6-(diphenoxyphosphoryloxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate?
The canonical SMILES for [(2S,3S,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2,5-bis[(2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-6-(diphenoxyphosphoryloxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate is CCCCCCCCCCC[C@H](CC(=O)N[C@H](COCc1ccccc1)CO[C@H]1O[C@H](COP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H](OC[C@@H](COCc2ccccc2)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)C(=O)CCCCCCCCC)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC.
What is the InChIKey of [(2S,3S,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2,5-bis[(2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-6-(diphenoxyphosphoryloxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate?
The InChIKey is HDAZYBDIQMXHFU-VQCOSDHFSA-N. The full InChI is InChI=1S/C134H224N3O21P/c1-9-17-25-33-41-45-53-57-73-89-114(122(138)97-81-61-49-37-29-21-13-5)101-130(145)156-133-131(137-126(141)104-121(96-76-60-56-48-44-36-28-20-12-4)154-129(144)100-84-64-52-40-32-24-16-8)134(150-110-116(108-148-106-113-87-71-66-72-88-113)136-125(140)103-120(95-75-59-55-47-43-35-27-19-11-3)153-128(143)99-83-63-51-39-31-23-15-7)155-123(111-151-159(146,157-117-90-77-67-78-91-117)158-118-92-79-68-80-93-118)132(133)149-109-115(107-147-105-112-85-69-65-70-86-112)135-124(139)102-119(94-74-58-54-46-42-34-26-18-10-2)152-127(142)98-82-62-50-38-30-22-14-6/h65-72,77-80,85-88,90-93,114-116,119-121,123,131-134H,9-64,73-76,81-84,89,94-111H2,1-8H3,(H,135,139)(H,136,140)(H,137,141)/t114-,115-,116-,119-,120-,121-,123-,131+,132-,133-,134+/m1/s1.
What are the key properties of [(2S,3S,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2,5-bis[(2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-6-(diphenoxyphosphoryloxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate?
[(2S,3S,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2,5-bis[(2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-6-(diphenoxyphosphoryloxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate has a molecular weight of 2244.24 g/mol, XLogP of 34.92, 109 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2,5-bis[(2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-6-(diphenoxyphosphoryloxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate is sourced from PubChem (CID 87597523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).