[(2S,3R,4S,5R,6S)-4,6-diacetyloxy-5-phenylmethoxy-3-[[(1R,2S,3R,4S,5R,6S)-2,5,6-triacetyloxy-3-(acetyloxymethyl)-3,4-bis(phenylmethoxy)cyclohexyl]amino]oxan-2-yl]methyl acetate

C48H57NO18 — CID 23241405

IUPAC[(2S,3R,4S,5R,6S)-4,6-diacetyloxy-5-phenylmethoxy-3-[[(1R,2S,3R,4S,5R,6S)-2,5,6-triacetyloxy-3-(acetyloxymethyl)-3,4-bis(phenylmethoxy)cyclohexyl]amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1N[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@](COC(C)=O)(OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C48H57NO18/c1-28(50)57-26-38-39(41(62-30(3)52)44(47(67-38)66-34(7)56)58-23-35-17-11-8-12-18-35)49-40-42(63-31(4)53)43(64-32(5)54)46(59-24-36-19-13-9-14-20-36)48(27-60-29(2)51,45(40)65-33(6)55)61-25-37-21-15-10-16-22-37/h8-22,38-47,49H,23-27H2,1-7H3/t38-,39-,40-,41+,42+,43-,44-,45+,46+,47-,48-/m1/s1
InChIKeyLOTMGRJAEQTVHF-FLQNZOHESA-N
MW935.97 g/mol
LogP3.59
Rot. Bonds20

About [(2S,3R,4S,5R,6S)-4,6-diacetyloxy-5-phenylmethoxy-3-[[(1R,2S,3R,4S,5R,6S)-2,5,6-triacetyloxy-3-(acetyloxymethyl)-3,4-bis(phenylmethoxy)cyclohexyl]amino]oxan-2-yl]methyl acetate

[(2S,3R,4S,5R,6S)-4,6-diacetyloxy-5-phenylmethoxy-3-[[(1R,2S,3R,4S,5R,6S)-2,5,6-triacetyloxy-3-(acetyloxymethyl)-3,4-bis(phenylmethoxy)cyclohexyl]amino]oxan-2-yl]methyl acetate (PubChem CID 23241405) has the molecular formula C48H57NO18 and a molecular weight of 935.97 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6S)-4,6-diacetyloxy-5-phenylmethoxy-3-[[(1R,2S,3R,4S,5R,6S)-2,5,6-triacetyloxy-3-(acetyloxymethyl)-3,4-bis(phenylmethoxy)cyclohexyl]amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6S)-4,6-diacetyloxy-5-phenylmethoxy-3-[[(1R,2S,3R,4S,5R,6S)-2,5,6-triacetyloxy-3-(acetyloxymethyl)-3,4-bis(phenylmethoxy)cyclohexyl]amino]oxan-2-yl]methyl acetate
PubChem CID23241405
Molecular FormulaC48H57NO18
Molecular Weight935.97 g/mol
Exact Mass935.36
IUPAC Name[(2S,3R,4S,5R,6S)-4,6-diacetyloxy-5-phenylmethoxy-3-[[(1R,2S,3R,4S,5R,6S)-2,5,6-triacetyloxy-3-(acetyloxymethyl)-3,4-bis(phenylmethoxy)cyclohexyl]amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1N[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@](COC(C)=O)(OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C48H57NO18/c1-28(50)57-26-38-39(41(62-30(3)52)44(47(67-38)66-34(7)56)58-23-35-17-11-8-12-18-35)49-40-42(63-31(4)53)43(64-32(5)54)46(59-24-36-19-13-9-14-20-36)48(27-60-29(2)51,45(40)65-33(6)55)61-25-37-21-15-10-16-22-37/h8-22,38-47,49H,23-27H2,1-7H3/t38-,39-,40-,41+,42+,43-,44-,45+,46+,47-,48-/m1/s1
InChIKeyLOTMGRJAEQTVHF-FLQNZOHESA-N
XLogP3.59
TPSA233.05 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.97
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5R,6S)-4,6-diacetyloxy-5-phenylmethoxy-3-[[(1R,2S,3R,4S,5R,6S)-2,5,6-triacetyloxy-3-(acetyloxymethyl)-3,4-bis(phenylmethoxy)cyclohexyl]amino]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-3-phenylmethoxy-6-[(2R,3S,4S,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 118869927
[(2S,3R,4S,5S,6R)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 118869888
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 67206377
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 124717891
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 2747766
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 125125539
[(2R,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 46837292
[(2R,3R,4S,5R)-4,6-diacetyloxy-5-fluoro-3-phenylmethoxyoxan-2-yl]methyl acetate
CID 71739404
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609
[3,4-diacetyloxy-6-[2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 162995087

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6S)-4,6-diacetyloxy-5-phenylmethoxy-3-[[(1R,2S,3R,4S,5R,6S)-2,5,6-triacetyloxy-3-(acetyloxymethyl)-3,4-bis(phenylmethoxy)cyclohexyl]amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4S,5R,6S)-4,6-diacetyloxy-5-phenylmethoxy-3-[[(1R,2S,3R,4S,5R,6S)-2,5,6-triacetyloxy-3-(acetyloxymethyl)-3,4-bis(phenylmethoxy)cyclohexyl]amino]oxan-2-yl]methyl acetate (CID 23241405) is [(2S,3R,4S,5R,6S)-4,6-diacetyloxy-5-phenylmethoxy-3-[[(1R,2S,3R,4S,5R,6S)-2,5,6-triacetyloxy-3-(acetyloxymethyl)-3,4-bis(phenylmethoxy)cyclohexyl]amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6S)-4,6-diacetyloxy-5-phenylmethoxy-3-[[(1R,2S,3R,4S,5R,6S)-2,5,6-triacetyloxy-3-(acetyloxymethyl)-3,4-bis(phenylmethoxy)cyclohexyl]amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4S,5R,6S)-4,6-diacetyloxy-5-phenylmethoxy-3-[[(1R,2S,3R,4S,5R,6S)-2,5,6-triacetyloxy-3-(acetyloxymethyl)-3,4-bis(phenylmethoxy)cyclohexyl]amino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1N[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@](COC(C)=O)(OCc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5R,6S)-4,6-diacetyloxy-5-phenylmethoxy-3-[[(1R,2S,3R,4S,5R,6S)-2,5,6-triacetyloxy-3-(acetyloxymethyl)-3,4-bis(phenylmethoxy)cyclohexyl]amino]oxan-2-yl]methyl acetate?
The InChIKey is LOTMGRJAEQTVHF-FLQNZOHESA-N. The full InChI is InChI=1S/C48H57NO18/c1-28(50)57-26-38-39(41(62-30(3)52)44(47(67-38)66-34(7)56)58-23-35-17-11-8-12-18-35)49-40-42(63-31(4)53)43(64-32(5)54)46(59-24-36-19-13-9-14-20-36)48(27-60-29(2)51,45(40)65-33(6)55)61-25-37-21-15-10-16-22-37/h8-22,38-47,49H,23-27H2,1-7H3/t38-,39-,40-,41+,42+,43-,44-,45+,46+,47-,48-/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6S)-4,6-diacetyloxy-5-phenylmethoxy-3-[[(1R,2S,3R,4S,5R,6S)-2,5,6-triacetyloxy-3-(acetyloxymethyl)-3,4-bis(phenylmethoxy)cyclohexyl]amino]oxan-2-yl]methyl acetate?
[(2S,3R,4S,5R,6S)-4,6-diacetyloxy-5-phenylmethoxy-3-[[(1R,2S,3R,4S,5R,6S)-2,5,6-triacetyloxy-3-(acetyloxymethyl)-3,4-bis(phenylmethoxy)cyclohexyl]amino]oxan-2-yl]methyl acetate has a molecular weight of 935.97 g/mol, XLogP of 3.59, 20 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6S)-4,6-diacetyloxy-5-phenylmethoxy-3-[[(1R,2S,3R,4S,5R,6S)-2,5,6-triacetyloxy-3-(acetyloxymethyl)-3,4-bis(phenylmethoxy)cyclohexyl]amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 23241405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).