[(3R,4R,5S,6R)-2,5-dihydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)(213C)oxan-4-yl] (3R)-3-phenylmethoxytetradecanoate

C37H52Cl3NO9 — CID 11468359

IUPAC[(3R,4R,5S,6R)-2,5-dihydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)(213C)oxan-4-yl] (3R)-3-phenylmethoxytetradecanoate
SMILESCCCCCCCCCCC[C@H](CC(=O)O[C@H]1[C@H](O)[C@@H](COCc2ccccc2)O[13CH](O)[C@@H]1NC(=O)OCC(Cl)(Cl)Cl)OCc1ccccc1
InChIInChI=1S/C37H52Cl3NO9/c1-2-3-4-5-6-7-8-9-16-21-29(47-24-28-19-14-11-15-20-28)22-31(42)50-34-32(41-36(45)48-26-37(38,39)40)35(44)49-30(33(34)43)25-46-23-27-17-12-10-13-18-27/h10-15,17-20,29-30,32-35,43-44H,2-9,16,21-26H2,1H3,(H,41,45)/t29-,30-,32-,33-,34-,35?/m1/s1/i35+1
InChIKeyPTUZOUTYRTUBHX-KMBPBSAOSA-N
MW762.17 g/mol
LogP7.55
Rot. Bonds22

About [(3R,4R,5S,6R)-2,5-dihydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)(213C)oxan-4-yl] (3R)-3-phenylmethoxytetradecanoate

[(3R,4R,5S,6R)-2,5-dihydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)(213C)oxan-4-yl] (3R)-3-phenylmethoxytetradecanoate (PubChem CID 11468359) has the molecular formula C37H52Cl3NO9 and a molecular weight of 762.17 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-2,5-dihydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)(213C)oxan-4-yl] (3R)-3-phenylmethoxytetradecanoate.

Molecular Properties

Compound Name[(3R,4R,5S,6R)-2,5-dihydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)(213C)oxan-4-yl] (3R)-3-phenylmethoxytetradecanoate
PubChem CID11468359
Molecular FormulaC37H52Cl3NO9
Molecular Weight762.17 g/mol
Exact Mass760.27
IUPAC Name[(3R,4R,5S,6R)-2,5-dihydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)(213C)oxan-4-yl] (3R)-3-phenylmethoxytetradecanoate
SMILESCCCCCCCCCCC[C@H](CC(=O)O[C@H]1[C@H](O)[C@@H](COCc2ccccc2)O[13CH](O)[C@@H]1NC(=O)OCC(Cl)(Cl)Cl)OCc1ccccc1
InChIInChI=1S/C37H52Cl3NO9/c1-2-3-4-5-6-7-8-9-16-21-29(47-24-28-19-14-11-15-20-28)22-31(42)50-34-32(41-36(45)48-26-37(38,39)40)35(44)49-30(33(34)43)25-46-23-27-17-12-10-13-18-27/h10-15,17-20,29-30,32-35,43-44H,2-9,16,21-26H2,1H3,(H,41,45)/t29-,30-,32-,33-,34-,35?/m1/s1/i35+1
InChIKeyPTUZOUTYRTUBHX-KMBPBSAOSA-N
XLogP7.55
TPSA132.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.17
LogP ≤ 57.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3R,4R,5S,6R)-2,5-dihydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)(213C)oxan-4-yl] (3R)-3-phenylmethoxytetradecanoate with MolForge

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Related Compounds

[(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
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
[(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
2,2,2-trichloroethyl N-[(3R,4R,5S,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamate
CID 163299962
[(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
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
[(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] hexadecanoate
CID 151104737
[(2S,3S,4R,5R)-3-diphenoxyphosphoryloxy-2-(fluoromethyl)-6-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 101067175
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
[(4aR,7R,8R,8aS)-6-hydroxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 101107967

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-2,5-dihydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)(213C)oxan-4-yl] (3R)-3-phenylmethoxytetradecanoate?
The IUPAC name of [(3R,4R,5S,6R)-2,5-dihydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)(213C)oxan-4-yl] (3R)-3-phenylmethoxytetradecanoate (CID 11468359) is [(3R,4R,5S,6R)-2,5-dihydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)(213C)oxan-4-yl] (3R)-3-phenylmethoxytetradecanoate.
What is the SMILES notation for [(3R,4R,5S,6R)-2,5-dihydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)(213C)oxan-4-yl] (3R)-3-phenylmethoxytetradecanoate?
The canonical SMILES for [(3R,4R,5S,6R)-2,5-dihydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)(213C)oxan-4-yl] (3R)-3-phenylmethoxytetradecanoate is CCCCCCCCCCC[C@H](CC(=O)O[C@H]1[C@H](O)[C@@H](COCc2ccccc2)O[13CH](O)[C@@H]1NC(=O)OCC(Cl)(Cl)Cl)OCc1ccccc1.
What is the InChIKey of [(3R,4R,5S,6R)-2,5-dihydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)(213C)oxan-4-yl] (3R)-3-phenylmethoxytetradecanoate?
The InChIKey is PTUZOUTYRTUBHX-KMBPBSAOSA-N. The full InChI is InChI=1S/C37H52Cl3NO9/c1-2-3-4-5-6-7-8-9-16-21-29(47-24-28-19-14-11-15-20-28)22-31(42)50-34-32(41-36(45)48-26-37(38,39)40)35(44)49-30(33(34)43)25-46-23-27-17-12-10-13-18-27/h10-15,17-20,29-30,32-35,43-44H,2-9,16,21-26H2,1H3,(H,41,45)/t29-,30-,32-,33-,34-,35?/m1/s1/i35+1.
What are the key properties of [(3R,4R,5S,6R)-2,5-dihydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)(213C)oxan-4-yl] (3R)-3-phenylmethoxytetradecanoate?
[(3R,4R,5S,6R)-2,5-dihydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)(213C)oxan-4-yl] (3R)-3-phenylmethoxytetradecanoate has a molecular weight of 762.17 g/mol, XLogP of 7.55, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R)-2,5-dihydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)(213C)oxan-4-yl] (3R)-3-phenylmethoxytetradecanoate is sourced from PubChem (CID 11468359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).