[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 8-(4-methoxyphenyl)octanoate

C50H79NO14S — CID 15487095

IUPAC[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 8-(4-methoxyphenyl)octanoate
SMILESCCCCCCCCCCC[C@@H](CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@@H]1OC(=O)CCCCCCCc1ccc(OC)cc1)OC(=O)CCCCCCCc1ccc(OC)cc1
InChIInChI=1S/C50H79NO14S/c1-4-5-6-7-8-9-10-15-20-25-42(62-45(54)26-21-16-11-13-18-23-38-28-32-40(60-2)33-29-38)36-44(53)51-47-49(48(65-66(57,58)59)43(37-52)63-50(47)56)64-46(55)27-22-17-12-14-19-24-39-30-34-41(61-3)35-31-39/h28-35,42-43,47-50,52,56H,4-27,36-37H2,1-3H3,(H,51,53)(H,57,58,59)/t42-,43+,47+,48+,49+,50?/m0/s1
InChIKeyZOMQECGGEPMMIO-DFNRPQSLSA-N
MW950.24 g/mol
LogP8.69
Rot. Bonds36

About [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 8-(4-methoxyphenyl)octanoate

[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 8-(4-methoxyphenyl)octanoate (PubChem CID 15487095) has the molecular formula C50H79NO14S and a molecular weight of 950.24 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 8-(4-methoxyphenyl)octanoate.

Molecular Properties

Compound Name[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 8-(4-methoxyphenyl)octanoate
PubChem CID15487095
Molecular FormulaC50H79NO14S
Molecular Weight950.24 g/mol
Exact Mass949.52
IUPAC Name[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 8-(4-methoxyphenyl)octanoate
SMILESCCCCCCCCCCC[C@@H](CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@@H]1OC(=O)CCCCCCCc1ccc(OC)cc1)OC(=O)CCCCCCCc1ccc(OC)cc1
InChIInChI=1S/C50H79NO14S/c1-4-5-6-7-8-9-10-15-20-25-42(62-45(54)26-21-16-11-13-18-23-38-28-32-40(60-2)33-29-38)36-44(53)51-47-49(48(65-66(57,58)59)43(37-52)63-50(47)56)64-46(55)27-22-17-12-14-19-24-39-30-34-41(61-3)35-31-39/h28-35,42-43,47-50,52,56H,4-27,36-37H2,1-3H3,(H,51,53)(H,57,58,59)/t42-,43+,47+,48+,49+,50?/m0/s1
InChIKeyZOMQECGGEPMMIO-DFNRPQSLSA-N
XLogP8.69
TPSA213.45 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds36
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.24
LogP ≤ 58.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-(10-phenyldecanoyloxy)tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 10-phenyldecanoate
CID 54083680
[(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)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5-[[(3R)-3-(4-phenylbutanoyloxy)tetradecanoyl]amino]-3-sulfooxyoxan-4-yl] 4-phenylbutanoate
CID 54135870
[(3R)-1-[[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] (3S)-3-hydroxytetradecanoate
CID 10418767
[(4aR,6R,7R,8R,8aS)-6-hydroxy-2,2-dimethyl-7-[[(3S)-3-(9-naphthalen-2-ylnonanoyloxy)tetradecanoyl]amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 9-naphthalen-2-ylnonanoate
CID 57122329
[(3R)-1-[[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-(2,2,2-trichloroethoxycarbonyloxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate
CID 56626638
[(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]-3,6-dihydroxy-5-[[(3S)-3-(9-naphthalen-1-ylnonanoyloxy)tetradecanoyl]amino]oxan-4-yl] 9-naphthalen-1-ylnonanoate
CID 56622858
(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
[(3R,4R,5S,6R)-2-hydroxy-3-(2-hydroxydodecanoylamino)-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate
CID 10350742
[(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
[(3S,4R,6R)-2-(hydroxymethyl)-6-[(6R)-4-oxo-6-(8-phenyloctoxy)heptadecoxy]-4,5-bis[[(3R)-3-(8-phenyloctoxy)tetradecanoyl]amino]oxan-3-yl] hydrogen sulfate
CID 167584525

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 8-(4-methoxyphenyl)octanoate?
The IUPAC name of [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 8-(4-methoxyphenyl)octanoate (CID 15487095) is [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 8-(4-methoxyphenyl)octanoate.
What is the SMILES notation for [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 8-(4-methoxyphenyl)octanoate?
The canonical SMILES for [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 8-(4-methoxyphenyl)octanoate is CCCCCCCCCCC[C@@H](CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@@H]1OC(=O)CCCCCCCc1ccc(OC)cc1)OC(=O)CCCCCCCc1ccc(OC)cc1.
What is the InChIKey of [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 8-(4-methoxyphenyl)octanoate?
The InChIKey is ZOMQECGGEPMMIO-DFNRPQSLSA-N. The full InChI is InChI=1S/C50H79NO14S/c1-4-5-6-7-8-9-10-15-20-25-42(62-45(54)26-21-16-11-13-18-23-38-28-32-40(60-2)33-29-38)36-44(53)51-47-49(48(65-66(57,58)59)43(37-52)63-50(47)56)64-46(55)27-22-17-12-14-19-24-39-30-34-41(61-3)35-31-39/h28-35,42-43,47-50,52,56H,4-27,36-37H2,1-3H3,(H,51,53)(H,57,58,59)/t42-,43+,47+,48+,49+,50?/m0/s1.
What are the key properties of [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 8-(4-methoxyphenyl)octanoate?
[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 8-(4-methoxyphenyl)octanoate has a molecular weight of 950.24 g/mol, XLogP of 8.69, 36 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 8-(4-methoxyphenyl)octanoate is sourced from PubChem (CID 15487095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).