dibenzyl 3-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl]oxypentanedioate

C53H83NO11 — CID 14749420

IUPACdibenzyl 3-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl]oxypentanedioate
SMILESCCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](OC(CC(=O)OCc2ccccc2)CC(=O)OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C53H83NO11/c1-3-5-7-9-11-13-15-17-19-21-29-35-46(56)54-50-52(65-47(57)36-30-22-20-18-16-14-12-10-8-6-4-2)51(60)45(39-55)64-53(50)63-44(37-48(58)61-40-42-31-25-23-26-32-42)38-49(59)62-41-43-33-27-24-28-34-43/h23-28,31-34,44-45,50-53,55,60H,3-22,29-30,35-41H2,1-2H3,(H,54,56)/t45-,50-,51-,52-,53+/m1/s1
InChIKeyHISYDCIYEMCQCG-JENUBYQESA-N
MW910.24 g/mol
LogP10.52
Rot. Bonds37

About dibenzyl 3-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl]oxypentanedioate

dibenzyl 3-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl]oxypentanedioate (PubChem CID 14749420) has the molecular formula C53H83NO11 and a molecular weight of 910.24 g/mol. Its IUPAC name is dibenzyl 3-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl]oxypentanedioate.

Molecular Properties

Compound Namedibenzyl 3-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl]oxypentanedioate
PubChem CID14749420
Molecular FormulaC53H83NO11
Molecular Weight910.24 g/mol
Exact Mass909.60
IUPAC Namedibenzyl 3-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl]oxypentanedioate
SMILESCCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](OC(CC(=O)OCc2ccccc2)CC(=O)OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C53H83NO11/c1-3-5-7-9-11-13-15-17-19-21-29-35-46(56)54-50-52(65-47(57)36-30-22-20-18-16-14-12-10-8-6-4-2)51(60)45(39-55)64-53(50)63-44(37-48(58)61-40-42-31-25-23-26-32-42)38-49(59)62-41-43-33-27-24-28-34-43/h23-28,31-34,44-45,50-53,55,60H,3-22,29-30,35-41H2,1-2H3,(H,54,56)/t45-,50-,51-,52-,53+/m1/s1
InChIKeyHISYDCIYEMCQCG-JENUBYQESA-N
XLogP10.52
TPSA166.92 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds37
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.24
LogP ≤ 510.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(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,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] hexadecanoate
CID 151104737
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]hexadecanamide
CID 70480518
[(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
N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxy-2-prop-2-enoxyoxan-3-yl]hexadecanamide
CID 18595873
(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-(9-phenylnonanoyloxy)tetradecanoyl]oxyoxan-2-yl]oxypropanoic acid
CID 162525080
[(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,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
[(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
[(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
(3R)-N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxan-3-yl]-3-phenylmethoxytetradecanamide
CID 67867655

Frequently Asked Questions

What is the IUPAC name of dibenzyl 3-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl]oxypentanedioate?
The IUPAC name of dibenzyl 3-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl]oxypentanedioate (CID 14749420) is dibenzyl 3-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl]oxypentanedioate.
What is the SMILES notation for dibenzyl 3-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl]oxypentanedioate?
The canonical SMILES for dibenzyl 3-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl]oxypentanedioate is CCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](OC(CC(=O)OCc2ccccc2)CC(=O)OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of dibenzyl 3-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl]oxypentanedioate?
The InChIKey is HISYDCIYEMCQCG-JENUBYQESA-N. The full InChI is InChI=1S/C53H83NO11/c1-3-5-7-9-11-13-15-17-19-21-29-35-46(56)54-50-52(65-47(57)36-30-22-20-18-16-14-12-10-8-6-4-2)51(60)45(39-55)64-53(50)63-44(37-48(58)61-40-42-31-25-23-26-32-42)38-49(59)62-41-43-33-27-24-28-34-43/h23-28,31-34,44-45,50-53,55,60H,3-22,29-30,35-41H2,1-2H3,(H,54,56)/t45-,50-,51-,52-,53+/m1/s1.
What are the key properties of dibenzyl 3-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl]oxypentanedioate?
dibenzyl 3-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl]oxypentanedioate has a molecular weight of 910.24 g/mol, XLogP of 10.52, 37 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 3-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl]oxypentanedioate is sourced from PubChem (CID 14749420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).