[(2R,3S,4R,5R,6R)-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)(613C)oxan-4-yl] (3R)-3-phenylmethoxydecanoate

C39H48Cl3NO8S — CID 11239786

IUPAC[(2R,3S,4R,5R,6R)-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)(613C)oxan-4-yl] (3R)-3-phenylmethoxydecanoate
SMILESCCCCCCC[C@H](CC(=O)O[C@H]1[C@H](O)[C@@H](COCc2ccccc2)O[13C@H](Sc2ccccc2)[C@@H]1NC(=O)OCC(Cl)(Cl)Cl)OCc1ccccc1
InChIInChI=1S/C39H48Cl3NO8S/c1-2-3-4-5-13-20-30(48-25-29-18-11-7-12-19-29)23-33(44)51-36-34(43-38(46)49-27-39(40,41)42)37(52-31-21-14-8-15-22-31)50-32(35(36)45)26-47-24-28-16-9-6-10-17-28/h6-12,14-19,21-22,30,32,34-37,45H,2-5,13,20,23-27H2,1H3,(H,43,46)/t30-,32-,34-,35-,36-,37-/m1/s1/i37+1
InChIKeyXSERQBNTYSZNLD-QTUPDBOASA-N
MW798.23 g/mol
LogP8.79
Rot. Bonds20

About [(2R,3S,4R,5R,6R)-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)(613C)oxan-4-yl] (3R)-3-phenylmethoxydecanoate

[(2R,3S,4R,5R,6R)-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)(613C)oxan-4-yl] (3R)-3-phenylmethoxydecanoate (PubChem CID 11239786) has the molecular formula C39H48Cl3NO8S and a molecular weight of 798.23 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)(613C)oxan-4-yl] (3R)-3-phenylmethoxydecanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)(613C)oxan-4-yl] (3R)-3-phenylmethoxydecanoate
PubChem CID11239786
Molecular FormulaC39H48Cl3NO8S
Molecular Weight798.23 g/mol
Exact Mass796.22
IUPAC Name[(2R,3S,4R,5R,6R)-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)(613C)oxan-4-yl] (3R)-3-phenylmethoxydecanoate
SMILESCCCCCCC[C@H](CC(=O)O[C@H]1[C@H](O)[C@@H](COCc2ccccc2)O[13C@H](Sc2ccccc2)[C@@H]1NC(=O)OCC(Cl)(Cl)Cl)OCc1ccccc1
InChIInChI=1S/C39H48Cl3NO8S/c1-2-3-4-5-13-20-30(48-25-29-18-11-7-12-19-29)23-33(44)51-36-34(43-38(46)49-27-39(40,41)42)37(52-31-21-14-8-15-22-31)50-32(35(36)45)26-47-24-28-16-9-6-10-17-28/h6-12,14-19,21-22,30,32,34-37,45H,2-5,13,20,23-27H2,1H3,(H,43,46)/t30-,32-,34-,35-,36-,37-/m1/s1/i37+1
InChIKeyXSERQBNTYSZNLD-QTUPDBOASA-N
XLogP8.79
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.23
LogP ≤ 58.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,5S,6R)-2,5-dihydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)(213C)oxan-4-yl] (3R)-3-phenylmethoxytetradecanoate
CID 11468359
[(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate
CID 11114616
benzyl [(2R,3S,4R,5R,6S)-4-[(3R)-3-dodecoxytetradecoxy]-3,6-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate
CID 91279555
benzyl [(2R,3S,4R,5R,6S)-3,6-dihydroxy-4-[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate
CID 90869663
[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-6-prop-2-enoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3S)-3-phenylmethoxytetradecanoate
CID 11007297
[(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] hexadecanoate
CID 151104737
2,2,2-trichloroethyl N-[2-[[3,4-bis(phenylmethoxy)-5-(3-phenylmethoxytetradecanoylamino)-6-prop-2-enoxyoxan-2-yl]methoxy]-5-bis(phenylmethoxy)phosphoryloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]carbamate
CID 162976944
benzhydryl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-6-(methoxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxyoxane-2-carboxylate
CID 177409571
[(3R,4R,5S,6R)-2,5-dihydroxy-6-[[(2R,3R,4R,5S,6R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxy(213C)oxan-2-yl]oxymethyl]-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-phenylmethoxytetradecanoate
CID 11366935
[(3R,4R,5S,6R)-2,5-dihydroxy-6-[[(2R,3R,4R,5S,6R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-4-[(3S)-3-phenylmethoxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3S)-3-phenylmethoxytetradecanoate
CID 10986129
[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6S)-3,4-bis(phenylmethoxy)-5-[[(3R)-3-phenylmethoxyoctadecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl prop-2-enyl carbonate
CID 23628790
2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-4-hydroxy-3-phenylmethoxy-6-prop-2-enoxy-5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanoyl]amino]oxan-2-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-6-(prop-2-enoxymethyl)oxan-3-yl]carbamate
CID 102515693

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)(613C)oxan-4-yl] (3R)-3-phenylmethoxydecanoate?
The IUPAC name of [(2R,3S,4R,5R,6R)-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)(613C)oxan-4-yl] (3R)-3-phenylmethoxydecanoate (CID 11239786) is [(2R,3S,4R,5R,6R)-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)(613C)oxan-4-yl] (3R)-3-phenylmethoxydecanoate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)(613C)oxan-4-yl] (3R)-3-phenylmethoxydecanoate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)(613C)oxan-4-yl] (3R)-3-phenylmethoxydecanoate is CCCCCCC[C@H](CC(=O)O[C@H]1[C@H](O)[C@@H](COCc2ccccc2)O[13C@H](Sc2ccccc2)[C@@H]1NC(=O)OCC(Cl)(Cl)Cl)OCc1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R,6R)-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)(613C)oxan-4-yl] (3R)-3-phenylmethoxydecanoate?
The InChIKey is XSERQBNTYSZNLD-QTUPDBOASA-N. The full InChI is InChI=1S/C39H48Cl3NO8S/c1-2-3-4-5-13-20-30(48-25-29-18-11-7-12-19-29)23-33(44)51-36-34(43-38(46)49-27-39(40,41)42)37(52-31-21-14-8-15-22-31)50-32(35(36)45)26-47-24-28-16-9-6-10-17-28/h6-12,14-19,21-22,30,32,34-37,45H,2-5,13,20,23-27H2,1H3,(H,43,46)/t30-,32-,34-,35-,36-,37-/m1/s1/i37+1.
What are the key properties of [(2R,3S,4R,5R,6R)-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)(613C)oxan-4-yl] (3R)-3-phenylmethoxydecanoate?
[(2R,3S,4R,5R,6R)-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)(613C)oxan-4-yl] (3R)-3-phenylmethoxydecanoate has a molecular weight of 798.23 g/mol, XLogP of 8.79, 20 rotatable bonds, 2 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-(phenylmethoxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)(613C)oxan-4-yl] (3R)-3-phenylmethoxydecanoate is sourced from PubChem (CID 11239786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).