[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3S,4R,5R,6S)-4-[(2S,3S,4R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate

C51H97NO16Si4 — CID 72736911

IUPAC[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3S,4R,5R,6S)-4-[(2S,3S,4R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate
SMILESC#CCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C51H97NO16Si4/c1-27-28-57-45-36(52-32(4)53)41(62-34(6)55)40(61-33(5)54)35(63-45)29-58-46-44(68-72(25,26)51(16,17)18)43(39(31(3)59-46)66-70(21,22)49(10,11)12)64-47-42(67-71(23,24)50(13,14)15)37(56)38(30(2)60-47)65-69(19,20)48(7,8)9/h1,30-31,35-47,56H,28-29H2,2-26H3,(H,52,53)/t30-,31-,35+,36+,37+,38+,39+,40+,41+,42-,43+,44-,45+,46+,47-/m0/s1
InChIKeyXRGONXMTXIKMCN-LMEUPGHVSA-N
MW1092.67 g/mol
LogP8.54
Rot. Bonds18

About [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3S,4R,5R,6S)-4-[(2S,3S,4R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate

[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3S,4R,5R,6S)-4-[(2S,3S,4R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate (PubChem CID 72736911) has the molecular formula C51H97NO16Si4 and a molecular weight of 1092.67 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3S,4R,5R,6S)-4-[(2S,3S,4R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3S,4R,5R,6S)-4-[(2S,3S,4R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate
PubChem CID72736911
Molecular FormulaC51H97NO16Si4
Molecular Weight1092.67 g/mol
Exact Mass1091.59
IUPAC Name[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3S,4R,5R,6S)-4-[(2S,3S,4R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate
SMILESC#CCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C51H97NO16Si4/c1-27-28-57-45-36(52-32(4)53)41(62-34(6)55)40(61-33(5)54)35(63-45)29-58-46-44(68-72(25,26)51(16,17)18)43(39(31(3)59-46)66-70(21,22)49(10,11)12)64-47-42(67-71(23,24)50(13,14)15)37(56)38(30(2)60-47)65-69(19,20)48(7,8)9/h1,30-31,35-47,56H,28-29H2,2-26H3,(H,52,53)/t30-,31-,35+,36+,37+,38+,39+,40+,41+,42-,43+,44-,45+,46+,47-/m0/s1
InChIKeyXRGONXMTXIKMCN-LMEUPGHVSA-N
XLogP8.54
TPSA194.23 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.67
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3S,4R,5R,6S)-4-[(2S,3S,4R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(3R,6R)-5-acetyloxy-4-hydroxy-2-methyl-6-prop-2-ynoxyoxan-3-yl] acetate
CID 146170073
[(3S,6S)-4,5-diacetyloxy-6-[(3S,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate
CID 146170003
[4,5-diacetyloxy-6-prop-2-ynoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 134865251
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[[(2R,3R,4S,5S)-5-(2-aminoethoxy)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methoxy]oxolan-2-yl]methyl acetate
CID 101195978
[(2R,3R,6R)-3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl]methyl acetate
CID 147794309
2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl-dimethyl-prop-2-ynylazanium
CID 146629501
[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-6-[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 100984332
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate
CID 12903142
N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-ynoxyoxan-3-yl]acetamide
CID 58177663
N-[(2R,4R,5R)-4-hydroxy-6-(hydroxymethyl)-2-prop-2-ynoxy-5-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 58177667
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 139624318
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-3-[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 12900926

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3S,4R,5R,6S)-4-[(2S,3S,4R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3S,4R,5R,6S)-4-[(2S,3S,4R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate (CID 72736911) is [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3S,4R,5R,6S)-4-[(2S,3S,4R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3S,4R,5R,6S)-4-[(2S,3S,4R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3S,4R,5R,6S)-4-[(2S,3S,4R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate is C#CCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3S,4R,5R,6S)-4-[(2S,3S,4R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate?
The InChIKey is XRGONXMTXIKMCN-LMEUPGHVSA-N. The full InChI is InChI=1S/C51H97NO16Si4/c1-27-28-57-45-36(52-32(4)53)41(62-34(6)55)40(61-33(5)54)35(63-45)29-58-46-44(68-72(25,26)51(16,17)18)43(39(31(3)59-46)66-70(21,22)49(10,11)12)64-47-42(67-71(23,24)50(13,14)15)37(56)38(30(2)60-47)65-69(19,20)48(7,8)9/h1,30-31,35-47,56H,28-29H2,2-26H3,(H,52,53)/t30-,31-,35+,36+,37+,38+,39+,40+,41+,42-,43+,44-,45+,46+,47-/m0/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3S,4R,5R,6S)-4-[(2S,3S,4R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate?
[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3S,4R,5R,6S)-4-[(2S,3S,4R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate has a molecular weight of 1092.67 g/mol, XLogP of 8.54, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3S,4R,5R,6S)-4-[(2S,3S,4R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate is sourced from PubChem (CID 72736911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).