[(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

C120H202N2O18 — CID 87368867

IUPAC[(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
SMILESC=CCO[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H](OCc2ccccc2)O[C@H](CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]1OCc1ccccc1
InChIInChI=1S/C120H202N2O18/c1-8-15-21-27-33-39-42-48-54-60-75-87-109(125)135-102(84-72-57-51-45-36-30-24-18-11-4)91-107(123)121-113-117(140-112(128)93-104(86-74-59-53-47-38-32-26-20-13-6)137-111(127)89-77-62-56-50-44-41-35-29-23-17-10-3)115(129)105(97-130-94-99-78-66-63-67-79-99)138-119(113)134-98-106-116(132-95-100-80-68-64-69-81-100)118(131-90-14-7)114(120(139-106)133-96-101-82-70-65-71-83-101)122-108(124)92-103(85-73-58-52-46-37-31-25-19-12-5)136-110(126)88-76-61-55-49-43-40-34-28-22-16-9-2/h14,63-71,78-83,102-106,113-120,129H,7-13,15-62,72-77,84-98H2,1-6H3,(H,121,123)(H,122,124)/t102-,103-,104-,105-,106-,113-,114-,115-,116-,117-,118-,119-,120-/m1/s1
InChIKeyOVSKSOOFZRHXGN-KWYJEHIDSA-N
MW1960.93 g/mol
LogP30.06
Rot. Bonds94

About [(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

[(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 (PubChem CID 87368867) has the molecular formula C120H202N2O18 and a molecular weight of 1960.93 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID87368867
Molecular FormulaC120H202N2O18
Molecular Weight1960.93 g/mol
Exact Mass1959.50
IUPAC Name[(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
SMILESC=CCO[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H](OCc2ccccc2)O[C@H](CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]1OCc1ccccc1
InChIInChI=1S/C120H202N2O18/c1-8-15-21-27-33-39-42-48-54-60-75-87-109(125)135-102(84-72-57-51-45-36-30-24-18-11-4)91-107(123)121-113-117(140-112(128)93-104(86-74-59-53-47-38-32-26-20-13-6)137-111(127)89-77-62-56-50-44-41-35-29-23-17-10-3)115(129)105(97-130-94-99-78-66-63-67-79-99)138-119(113)134-98-106-116(132-95-100-80-68-64-69-81-100)118(131-90-14-7)114(120(139-106)133-96-101-82-70-65-71-83-101)122-108(124)92-103(85-73-58-52-46-37-31-25-19-12-5)136-110(126)88-76-61-55-49-43-40-34-28-22-16-9-2/h14,63-71,78-83,102-106,113-120,129H,7-13,15-62,72-77,84-98H2,1-6H3,(H,121,123)(H,122,124)/t102-,103-,104-,105-,106-,113-,114-,115-,116-,117-,118-,119-,120-/m1/s1
InChIKeyOVSKSOOFZRHXGN-KWYJEHIDSA-N
XLogP30.06
TPSA248.24 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds94
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001960.93
LogP ≤ 530.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-phenylmethoxy-6-prop-2-enoxy-5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoyl]amino]oxan-4-yl] (3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoate
CID 11469035
[(3R)-1-[[2-[[3,4-bis(phenylmethoxy)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]methoxy]-5-[methyl(phenylmethoxy)phosphoryl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
CID 59392601
[(2R,3S,4R,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 15114803
[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3S)-3-(5-phenylpentanoyloxy)tetradecanoyl]amino]oxan-4-yl] 5-phenylpentanoate
CID 88607862
[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3S)-3-(9-phenylnonanoyloxy)tetradecanoyl]amino]oxan-4-yl] 9-phenylnonanoate
CID 88607646
[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-5-[[(3R)-3-[(Z)-10-phenyldec-7-enoyl]oxytetradecanoyl]amino]-6-phenylmethoxyoxan-4-yl] (Z)-10-phenyldec-7-enoate
CID 88607843
[(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[(2R,3S,4R,5R,6S)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[hexyl(dimethyl)silyl]oxy-3,4-bis(prop-2-enoxycarbonyloxy)oxan-2-yl]methoxy]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)oxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate
CID 46177131
[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-5-[[(3R)-9-phenyl-3-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate
CID 54064407
[(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,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3R)-9-phenyl-3-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate
CID 54281383
[(2R,3S,4R,5R,6S)-2-[[(2R,4aR,6R,7R,8R,8aS)-7-amino-2-phenyl-8-[(3R)-3-tetradecanoyloxytetradecanoyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-3-phenylmethoxy-6-prop-2-enoxy-5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoyl]amino]oxan-4-yl] (3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoate
CID 11297915
[(4aR,6S,7R,8R,8aS)-2,2-dimethyl-7-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 15114798

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CCO[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H](OCc2ccccc2)O[C@H](CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]1OCc1ccccc1.
What is the InChIKey of [(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?
The InChIKey is OVSKSOOFZRHXGN-KWYJEHIDSA-N. The full InChI is InChI=1S/C120H202N2O18/c1-8-15-21-27-33-39-42-48-54-60-75-87-109(125)135-102(84-72-57-51-45-36-30-24-18-11-4)91-107(123)121-113-117(140-112(128)93-104(86-74-59-53-47-38-32-26-20-13-6)137-111(127)89-77-62-56-50-44-41-35-29-23-17-10-3)115(129)105(97-130-94-99-78-66-63-67-79-99)138-119(113)134-98-106-116(132-95-100-80-68-64-69-81-100)118(131-90-14-7)114(120(139-106)133-96-101-82-70-65-71-83-101)122-108(124)92-103(85-73-58-52-46-37-31-25-19-12-5)136-110(126)88-76-61-55-49-43-40-34-28-22-16-9-2/h14,63-71,78-83,102-106,113-120,129H,7-13,15-62,72-77,84-98H2,1-6H3,(H,121,123)(H,122,124)/t102-,103-,104-,105-,106-,113-,114-,115-,116-,117-,118-,119-,120-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1960.93 g/mol, XLogP of 30.06, 94 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 87368867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).