[(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

C136H226NO21P — CID 87597215

IUPAC[(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
SMILESCCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@@H](OCC[C@@H](COCc2ccccc2)C(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)O[C@H](COCC[C@@H](COCc2ccccc2)C(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)C(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
InChIInChI=1S/C136H226NO21P/c1-9-17-25-33-41-45-53-57-73-89-116(124(138)97-81-61-49-37-29-21-13-5)105-132(145)155-135-133(137-128(141)108-123(96-76-60-56-48-44-36-28-20-12-4)153-131(144)100-84-64-52-40-32-24-16-8)136(150-104-102-118(112-149-110-115-87-71-66-72-88-115)126(140)107-122(95-75-59-55-47-43-35-27-19-11-3)152-130(143)99-83-63-51-39-31-23-15-7)154-127(134(135)158-159(146,156-119-90-77-67-78-91-119)157-120-92-79-68-80-93-120)113-147-103-101-117(111-148-109-114-85-69-65-70-86-114)125(139)106-121(94-74-58-54-46-42-34-26-18-10-2)151-129(142)98-82-62-50-38-30-22-14-6/h65-72,77-80,85-88,90-93,116-118,121-123,127,133-136H,9-64,73-76,81-84,89,94-113H2,1-8H3,(H,137,141)/t116-,117+,118+,121-,122-,123-,127-,133+,134-,135-,136+/m1/s1
InChIKeyKLSVQFHDGPHWSL-JPCFCAFKSA-N
MW2242.26 g/mol
LogP37.10
Rot. Bonds111

About [(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

[(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 (PubChem CID 87597215) has the molecular formula C136H226NO21P and a molecular weight of 2242.26 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID87597215
Molecular FormulaC136H226NO21P
Molecular Weight2242.26 g/mol
Exact Mass2240.64
IUPAC Name[(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
SMILESCCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@@H](OCC[C@@H](COCc2ccccc2)C(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)O[C@H](COCC[C@@H](COCc2ccccc2)C(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)C(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
InChIInChI=1S/C136H226NO21P/c1-9-17-25-33-41-45-53-57-73-89-116(124(138)97-81-61-49-37-29-21-13-5)105-132(145)155-135-133(137-128(141)108-123(96-76-60-56-48-44-36-28-20-12-4)153-131(144)100-84-64-52-40-32-24-16-8)136(150-104-102-118(112-149-110-115-87-71-66-72-88-115)126(140)107-122(95-75-59-55-47-43-35-27-19-11-3)152-130(143)99-83-63-51-39-31-23-15-7)154-127(134(135)158-159(146,156-119-90-77-67-78-91-119)157-120-92-79-68-80-93-120)113-147-103-101-117(111-148-109-114-85-69-65-70-86-114)125(139)106-121(94-74-58-54-46-42-34-26-18-10-2)151-129(142)98-82-62-50-38-30-22-14-6/h65-72,77-80,85-88,90-93,116-118,121-123,127,133-136H,9-64,73-76,81-84,89,94-113H2,1-8H3,(H,137,141)/t116-,117+,118+,121-,122-,123-,127-,133+,134-,135-,136+/m1/s1
InChIKeyKLSVQFHDGPHWSL-JPCFCAFKSA-N
XLogP37.10
TPSA276.42 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds111
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002242.26
LogP ≤ 537.10
H-Bond Donors ≤ 51
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)-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 with MolForge

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Related Compounds

[(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
[(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
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-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,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,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
[(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-[[(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)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-diphenoxyphosphoryloxy-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl] (3R)-3-(2-trimethylsilylethoxymethoxy)tetradecanoate
CID 139613998
benzhydryl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-6-(methoxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxyoxane-2-carboxylate
CID 177409571
(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-[[(2R,3S,4R,5R,6R)-3,6-bis(phenylmethoxy)-4-prop-2-enoxy-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]methoxy]-5-hydroxy-6-(phenylmethoxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 87368867

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@@H](OCC[C@@H](COCc2ccccc2)C(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)O[C@H](COCC[C@@H](COCc2ccccc2)C(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)C(=O)CCCCCCCCC)OC(=O)CCCCCCCCC.
What is the InChIKey of [(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?
The InChIKey is KLSVQFHDGPHWSL-JPCFCAFKSA-N. The full InChI is InChI=1S/C136H226NO21P/c1-9-17-25-33-41-45-53-57-73-89-116(124(138)97-81-61-49-37-29-21-13-5)105-132(145)155-135-133(137-128(141)108-123(96-76-60-56-48-44-36-28-20-12-4)153-131(144)100-84-64-52-40-32-24-16-8)136(150-104-102-118(112-149-110-115-87-71-66-72-88-115)126(140)107-122(95-75-59-55-47-43-35-27-19-11-3)152-130(143)99-83-63-51-39-31-23-15-7)154-127(134(135)158-159(146,156-119-90-77-67-78-91-119)157-120-92-79-68-80-93-120)113-147-103-101-117(111-148-109-114-85-69-65-70-86-114)125(139)106-121(94-74-58-54-46-42-34-26-18-10-2)151-129(142)98-82-62-50-38-30-22-14-6/h65-72,77-80,85-88,90-93,116-118,121-123,127,133-136H,9-64,73-76,81-84,89,94-113H2,1-8H3,(H,137,141)/t116-,117+,118+,121-,122-,123-,127-,133+,134-,135-,136+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 2242.26 g/mol, XLogP of 37.10, 111 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 87597215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).