[(2R,4R,5R)-6-(hexadecanoyloxymethyl)-2-[(2S,4R,5R)-2-hydroxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2-(azidomethyl)benzoate

C105H121N3O18 — CID 89005949

IUPAC[(2R,4R,5R)-6-(hexadecanoyloxymethyl)-2-[(2S,4R,5R)-2-hydroxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2-(azidomethyl)benzoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC1O[C@H](OC2C(OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C(O[C@H]3OC(COCc4ccccc4)[C@@H](OCc4ccccc4)C(OCc4ccccc4)[C@H]3OCc3ccccc3)[C@@H]2O)C(OC(=O)c2ccccc2CN=[N+]=[N-])[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C105H121N3O18/c1-2-3-4-5-6-7-8-9-10-11-12-13-41-64-90(109)113-76-89-93(115-68-79-48-27-16-28-49-79)97(117-70-81-52-31-18-32-53-81)102(124-103(111)87-63-43-42-62-86(87)65-107-108-106)105(123-89)126-95-91(110)94(98(118-71-82-54-33-19-34-55-82)100(120-73-84-58-37-21-38-59-84)99(95)119-72-83-56-35-20-36-57-83)125-104-101(121-74-85-60-39-22-40-61-85)96(116-69-80-50-29-17-30-51-80)92(114-67-78-46-25-15-26-47-78)88(122-104)75-112-66-77-44-23-14-24-45-77/h14-40,42-63,88-89,91-102,104-105,110H,2-13,41,64-76H2,1H3/t88?,89?,91-,92+,93+,94?,95?,96?,97+,98-,99?,100+,101+,102?,104+,105+/m0/s1
InChIKeyOSDCCBBBHBDWCL-OOTQSUHOSA-N
MW1713.13 g/mol
LogP20.54
Rot. Bonds52

About [(2R,4R,5R)-6-(hexadecanoyloxymethyl)-2-[(2S,4R,5R)-2-hydroxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2-(azidomethyl)benzoate

[(2R,4R,5R)-6-(hexadecanoyloxymethyl)-2-[(2S,4R,5R)-2-hydroxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2-(azidomethyl)benzoate (PubChem CID 89005949) has the molecular formula C105H121N3O18 and a molecular weight of 1713.13 g/mol. Its IUPAC name is [(2R,4R,5R)-6-(hexadecanoyloxymethyl)-2-[(2S,4R,5R)-2-hydroxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2-(azidomethyl)benzoate.

Molecular Properties

Compound Name[(2R,4R,5R)-6-(hexadecanoyloxymethyl)-2-[(2S,4R,5R)-2-hydroxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2-(azidomethyl)benzoate
PubChem CID89005949
Molecular FormulaC105H121N3O18
Molecular Weight1713.13 g/mol
Exact Mass1711.86
IUPAC Name[(2R,4R,5R)-6-(hexadecanoyloxymethyl)-2-[(2S,4R,5R)-2-hydroxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2-(azidomethyl)benzoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC1O[C@H](OC2C(OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C(O[C@H]3OC(COCc4ccccc4)[C@@H](OCc4ccccc4)C(OCc4ccccc4)[C@H]3OCc3ccccc3)[C@@H]2O)C(OC(=O)c2ccccc2CN=[N+]=[N-])[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C105H121N3O18/c1-2-3-4-5-6-7-8-9-10-11-12-13-41-64-90(109)113-76-89-93(115-68-79-48-27-16-28-49-79)97(117-70-81-52-31-18-32-53-81)102(124-103(111)87-63-43-42-62-86(87)65-107-108-106)105(123-89)126-95-91(110)94(98(118-71-82-54-33-19-34-55-82)100(120-73-84-58-37-21-38-59-84)99(95)119-72-83-56-35-20-36-57-83)125-104-101(121-74-85-60-39-22-40-61-85)96(116-69-80-50-29-17-30-51-80)92(114-67-78-46-25-15-26-47-78)88(122-104)75-112-66-77-44-23-14-24-45-77/h14-40,42-63,88-89,91-102,104-105,110H,2-13,41,64-76H2,1H3/t88?,89?,91-,92+,93+,94?,95?,96?,97+,98-,99?,100+,101+,102?,104+,105+/m0/s1
InChIKeyOSDCCBBBHBDWCL-OOTQSUHOSA-N
XLogP20.54
TPSA241.58 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds52
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001713.13
LogP ≤ 520.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(2R,4R,5R)-6-(hexadecanoyloxymethyl)-2-[(2S,4R,5R)-2-hydroxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2-(azidomethyl)benzoate with MolForge

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Related Compounds

[(1S,3R,4S)-3-[(2R,4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl] hexadecanoate
CID 91595805
[(2S,3R,4S,5R,6R)-4,5-di(butanoyloxy)-6-[[(2R,3S,4R,5S,6R)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] 2-(azidomethyl)benzoate
CID 46217350
[(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-6-(hexadecanoyloxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate
CID 71819470
(1R,2S,3S,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-octoxy-3,4,5-tris(phenylmethoxy)cyclohexan-1-ol
CID 101003836
[(2R,3R,4S,5S)-5-[[(2R,3R,4S,5S)-3-[(2R,3S,4R,5R)-5-(hexadecanoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-5-methoxy-4-phenylmethoxyoxolan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl hexadecanoate
CID 46894371
ethyl 9-[(2R,3R,4R,5S,6R)-3-azido-5-[(2S,3R,4S,5S,6S)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate
CID 146031172
[(3R,4S,6R)-3-methyl-6-[(2R,5S)-3-methyl-6-(pentanoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl hexanoate
CID 70905905
[(2R,3R,4R,5R)-5,6-dihydroxy-4-pentanoyloxy-3-phenylmethoxyoxan-2-yl]methyl pentanoate
CID 121434664
[(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
(1S,2S,3R,4S,5R,6S)-2,3,4,5-tetrakis(phenylmethoxy)-6-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexan-1-ol
CID 101187763
[(2R,3R,4R,5S,6R)-6-[(1R,2R,3R,4S,5R,6R)-2-[[(2R)-3-hexadecanoyloxy-2-hexadecoxypropoxy]-phenylmethoxyphosphoryl]oxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate
CID 56595179
[(1R,2S,3R,4S,5S,6S)-5-[(2R,3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,3,4-tribenzoyloxy-6-hydroxycyclohexyl] benzoate
CID 10942124

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-6-(hexadecanoyloxymethyl)-2-[(2S,4R,5R)-2-hydroxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2-(azidomethyl)benzoate?
The IUPAC name of [(2R,4R,5R)-6-(hexadecanoyloxymethyl)-2-[(2S,4R,5R)-2-hydroxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2-(azidomethyl)benzoate (CID 89005949) is [(2R,4R,5R)-6-(hexadecanoyloxymethyl)-2-[(2S,4R,5R)-2-hydroxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2-(azidomethyl)benzoate.
What is the SMILES notation for [(2R,4R,5R)-6-(hexadecanoyloxymethyl)-2-[(2S,4R,5R)-2-hydroxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2-(azidomethyl)benzoate?
The canonical SMILES for [(2R,4R,5R)-6-(hexadecanoyloxymethyl)-2-[(2S,4R,5R)-2-hydroxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2-(azidomethyl)benzoate is CCCCCCCCCCCCCCCC(=O)OCC1O[C@H](OC2C(OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C(O[C@H]3OC(COCc4ccccc4)[C@@H](OCc4ccccc4)C(OCc4ccccc4)[C@H]3OCc3ccccc3)[C@@H]2O)C(OC(=O)c2ccccc2CN=[N+]=[N-])[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2R,4R,5R)-6-(hexadecanoyloxymethyl)-2-[(2S,4R,5R)-2-hydroxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2-(azidomethyl)benzoate?
The InChIKey is OSDCCBBBHBDWCL-OOTQSUHOSA-N. The full InChI is InChI=1S/C105H121N3O18/c1-2-3-4-5-6-7-8-9-10-11-12-13-41-64-90(109)113-76-89-93(115-68-79-48-27-16-28-49-79)97(117-70-81-52-31-18-32-53-81)102(124-103(111)87-63-43-42-62-86(87)65-107-108-106)105(123-89)126-95-91(110)94(98(118-71-82-54-33-19-34-55-82)100(120-73-84-58-37-21-38-59-84)99(95)119-72-83-56-35-20-36-57-83)125-104-101(121-74-85-60-39-22-40-61-85)96(116-69-80-50-29-17-30-51-80)92(114-67-78-46-25-15-26-47-78)88(122-104)75-112-66-77-44-23-14-24-45-77/h14-40,42-63,88-89,91-102,104-105,110H,2-13,41,64-76H2,1H3/t88?,89?,91-,92+,93+,94?,95?,96?,97+,98-,99?,100+,101+,102?,104+,105+/m0/s1.
What are the key properties of [(2R,4R,5R)-6-(hexadecanoyloxymethyl)-2-[(2S,4R,5R)-2-hydroxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2-(azidomethyl)benzoate?
[(2R,4R,5R)-6-(hexadecanoyloxymethyl)-2-[(2S,4R,5R)-2-hydroxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2-(azidomethyl)benzoate has a molecular weight of 1713.13 g/mol, XLogP of 20.54, 52 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R)-6-(hexadecanoyloxymethyl)-2-[(2S,4R,5R)-2-hydroxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2-(azidomethyl)benzoate is sourced from PubChem (CID 89005949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).