[(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

C59H85NO9 — CID 88607843

IUPAC[(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
SMILESCCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCC/C=C\CCc1ccccc1)OC(=O)CCCCC/C=C\CCc1ccccc1
InChIInChI=1S/C59H85NO9/c1-2-3-4-5-6-7-12-17-31-42-51(67-54(63)43-32-18-13-8-10-15-23-34-48-36-25-20-26-37-48)45-53(62)60-56-58(57(65)52(46-61)68-59(56)66-47-50-40-29-22-30-41-50)69-55(64)44-33-19-14-9-11-16-24-35-49-38-27-21-28-39-49/h10-11,15-16,20-22,25-30,36-41,51-52,56-59,61,65H,2-9,12-14,17-19,23-24,31-35,42-47H2,1H3,(H,60,62)/b15-10-,16-11-/t51-,52-,56-,57-,58-,59-/m1/s1
InChIKeyKEOHLYUDVZNKIE-XBLKEEFMSA-N
MW952.33 g/mol
LogP12.18
Rot. Bonds37

About [(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

[(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 (PubChem CID 88607843) has the molecular formula C59H85NO9 and a molecular weight of 952.33 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID88607843
Molecular FormulaC59H85NO9
Molecular Weight952.33 g/mol
Exact Mass951.62
IUPAC Name[(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
SMILESCCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCC/C=C\CCc1ccccc1)OC(=O)CCCCC/C=C\CCc1ccccc1
InChIInChI=1S/C59H85NO9/c1-2-3-4-5-6-7-12-17-31-42-51(67-54(63)43-32-18-13-8-10-15-23-34-48-36-25-20-26-37-48)45-53(62)60-56-58(57(65)52(46-61)68-59(56)66-47-50-40-29-22-30-41-50)69-55(64)44-33-19-14-9-11-16-24-35-49-38-27-21-28-39-49/h10-11,15-16,20-22,25-30,36-41,51-52,56-59,61,65H,2-9,12-14,17-19,23-24,31-35,42-47H2,1H3,(H,60,62)/b15-10-,16-11-/t51-,52-,56-,57-,58-,59-/m1/s1
InChIKeyKEOHLYUDVZNKIE-XBLKEEFMSA-N
XLogP12.18
TPSA140.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds37
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.33
LogP ≤ 512.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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,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
(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-[[(3R)-9-phenyl-3-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate
CID 54281383
dibenzyl 3-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl]oxypentanedioate
CID 14749420
[(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)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-5-[3-(4-phenylbutanoyloxy)tetradecanoylamino]-6-phenylmethoxyoxan-4-yl] 4-phenylbutanoate
CID 173303627
[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]oxan-4-yl] 8-(4-methoxyphenyl)octanoate
CID 57267531
[(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
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]hexadecanamide
CID 70480518

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCC/C=C\CCc1ccccc1)OC(=O)CCCCC/C=C\CCc1ccccc1.
What is the InChIKey of [(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?
The InChIKey is KEOHLYUDVZNKIE-XBLKEEFMSA-N. The full InChI is InChI=1S/C59H85NO9/c1-2-3-4-5-6-7-12-17-31-42-51(67-54(63)43-32-18-13-8-10-15-23-34-48-36-25-20-26-37-48)45-53(62)60-56-58(57(65)52(46-61)68-59(56)66-47-50-40-29-22-30-41-50)69-55(64)44-33-19-14-9-11-16-24-35-49-38-27-21-28-39-49/h10-11,15-16,20-22,25-30,36-41,51-52,56-59,61,65H,2-9,12-14,17-19,23-24,31-35,42-47H2,1H3,(H,60,62)/b15-10-,16-11-/t51-,52-,56-,57-,58-,59-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 952.33 g/mol, XLogP of 12.18, 37 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 88607843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).