methyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-[(2S,3R)-3-phenylmethoxy-2-[[(2S)-2-phenylmethoxytetradecanoyl]amino]octadecoxy]oxane-2-carboxylate

C69H101NO11 — CID 24861976

IUPACmethyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-[(2S,3R)-3-phenylmethoxy-2-[[(2S)-2-phenylmethoxytetradecanoyl]amino]octadecoxy]oxane-2-carboxylate
SMILESCCCCCCCCCCCCCCC[C@@H](OCc1ccccc1)[C@H](CO[C@H]1O[C@H](C(=O)OC)[C@H](OC(C)=O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)[C@H](CCCCCCCCCCCC)OCc1ccccc1
InChIInChI=1S/C69H101NO11/c1-5-7-9-11-13-15-17-18-19-21-22-24-38-48-61(75-50-56-40-30-26-31-41-56)60(70-67(72)62(76-51-57-42-32-27-33-43-57)49-39-25-23-20-16-14-12-10-8-6-2)54-79-69-66(78-53-59-46-36-29-37-47-59)63(77-52-58-44-34-28-35-45-58)64(80-55(3)71)65(81-69)68(73)74-4/h26-37,40-47,60-66,69H,5-25,38-39,48-54H2,1-4H3,(H,70,72)/t60-,61+,62-,63-,64+,65-,66+,69-/m0/s1
InChIKeyXUFQHOGLKXBSEH-SAXPAZGPSA-N
MW1120.56 g/mol
LogP15.45
Rot. Bonds45

About methyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-[(2S,3R)-3-phenylmethoxy-2-[[(2S)-2-phenylmethoxytetradecanoyl]amino]octadecoxy]oxane-2-carboxylate

methyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-[(2S,3R)-3-phenylmethoxy-2-[[(2S)-2-phenylmethoxytetradecanoyl]amino]octadecoxy]oxane-2-carboxylate (PubChem CID 24861976) has the molecular formula C69H101NO11 and a molecular weight of 1120.56 g/mol. Its IUPAC name is methyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-[(2S,3R)-3-phenylmethoxy-2-[[(2S)-2-phenylmethoxytetradecanoyl]amino]octadecoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-[(2S,3R)-3-phenylmethoxy-2-[[(2S)-2-phenylmethoxytetradecanoyl]amino]octadecoxy]oxane-2-carboxylate
PubChem CID24861976
Molecular FormulaC69H101NO11
Molecular Weight1120.56 g/mol
Exact Mass1119.74
IUPAC Namemethyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-[(2S,3R)-3-phenylmethoxy-2-[[(2S)-2-phenylmethoxytetradecanoyl]amino]octadecoxy]oxane-2-carboxylate
SMILESCCCCCCCCCCCCCCC[C@@H](OCc1ccccc1)[C@H](CO[C@H]1O[C@H](C(=O)OC)[C@H](OC(C)=O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)[C@H](CCCCCCCCCCCC)OCc1ccccc1
InChIInChI=1S/C69H101NO11/c1-5-7-9-11-13-15-17-18-19-21-22-24-38-48-61(75-50-56-40-30-26-31-41-56)60(70-67(72)62(76-51-57-42-32-27-33-43-57)49-39-25-23-20-16-14-12-10-8-6-2)54-79-69-66(78-53-59-46-36-29-37-47-59)63(77-52-58-44-34-28-35-45-58)64(80-55(3)71)65(81-69)68(73)74-4/h26-37,40-47,60-66,69H,5-25,38-39,48-54H2,1-4H3,(H,70,72)/t60-,61+,62-,63-,64+,65-,66+,69-/m0/s1
InChIKeyXUFQHOGLKXBSEH-SAXPAZGPSA-N
XLogP15.45
TPSA137.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds45
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001120.56
LogP ≤ 515.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-[(2S,3R)-3-phenylmethoxy-2-[[(2S)-2-phenylmethoxytetradecanoyl]amino]octadecoxy]oxane-2-carboxylate with MolForge

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Related Compounds

[(2S,3S,4R)-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]-3-benzoyloxy-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonadecan-4-yl] benzoate
CID 10441575
methyl (2R,3S,4R,5R,6S)-3-acetyloxy-5,6-dihydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 140665819
methyl (2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate
CID 101152555
N-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[di(nonyl)amino]nonanamide
CID 139250682
methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-ethylsulfanyl-3,4-bis(phenylmethoxy)oxane-2-carboxylate
CID 10322670
[(2R)-1-[[(2S,3S,4R)-16-methyl-1,3,4-tris(phenylmethoxy)heptadecan-2-yl]amino]-1-oxodocosan-2-yl] benzoate
CID 10396279
[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 11754556
(2R)-2-phenylmethoxyoctadecanoic acid
CID 102498485
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[[(2R,3R)-3-methoxy-2-tetradecyloctadecanoyl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl (2R,3R)-3-methoxy-2-tetradecyloctadecanoate
CID 71546208
2-tridecyl-N-[[(3R,4R,6R)-3,4,5-tris(phenylmethoxy)-6-[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-[(2-tridecylpentadecanoylamino)methyl]oxan-2-yl]oxyoxan-2-yl]methyl]pentadecanamide
CID 89078643
1-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]nonyl octadecanoate
CID 132937995
1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethanone
CID 68987679

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-[(2S,3R)-3-phenylmethoxy-2-[[(2S)-2-phenylmethoxytetradecanoyl]amino]octadecoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-[(2S,3R)-3-phenylmethoxy-2-[[(2S)-2-phenylmethoxytetradecanoyl]amino]octadecoxy]oxane-2-carboxylate (CID 24861976) is methyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-[(2S,3R)-3-phenylmethoxy-2-[[(2S)-2-phenylmethoxytetradecanoyl]amino]octadecoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-[(2S,3R)-3-phenylmethoxy-2-[[(2S)-2-phenylmethoxytetradecanoyl]amino]octadecoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-[(2S,3R)-3-phenylmethoxy-2-[[(2S)-2-phenylmethoxytetradecanoyl]amino]octadecoxy]oxane-2-carboxylate is CCCCCCCCCCCCCCC[C@@H](OCc1ccccc1)[C@H](CO[C@H]1O[C@H](C(=O)OC)[C@H](OC(C)=O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)[C@H](CCCCCCCCCCCC)OCc1ccccc1.
What is the InChIKey of methyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-[(2S,3R)-3-phenylmethoxy-2-[[(2S)-2-phenylmethoxytetradecanoyl]amino]octadecoxy]oxane-2-carboxylate?
The InChIKey is XUFQHOGLKXBSEH-SAXPAZGPSA-N. The full InChI is InChI=1S/C69H101NO11/c1-5-7-9-11-13-15-17-18-19-21-22-24-38-48-61(75-50-56-40-30-26-31-41-56)60(70-67(72)62(76-51-57-42-32-27-33-43-57)49-39-25-23-20-16-14-12-10-8-6-2)54-79-69-66(78-53-59-46-36-29-37-47-59)63(77-52-58-44-34-28-35-45-58)64(80-55(3)71)65(81-69)68(73)74-4/h26-37,40-47,60-66,69H,5-25,38-39,48-54H2,1-4H3,(H,70,72)/t60-,61+,62-,63-,64+,65-,66+,69-/m0/s1.
What are the key properties of methyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-[(2S,3R)-3-phenylmethoxy-2-[[(2S)-2-phenylmethoxytetradecanoyl]amino]octadecoxy]oxane-2-carboxylate?
methyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-[(2S,3R)-3-phenylmethoxy-2-[[(2S)-2-phenylmethoxytetradecanoyl]amino]octadecoxy]oxane-2-carboxylate has a molecular weight of 1120.56 g/mol, XLogP of 15.45, 45 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-[(2S,3R)-3-phenylmethoxy-2-[[(2S)-2-phenylmethoxytetradecanoyl]amino]octadecoxy]oxane-2-carboxylate is sourced from PubChem (CID 24861976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).