(2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal

C54H92O46 — CID 3081402

IUPAC(2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal
SMILESO=C[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C54H92O46/c55-1-11-21(64)28(71)35(78)47(86-11)85-10-20(95-48-36(79)29(72)22(65)12(2-56)87-48)44(98-51-39(82)32(75)25(68)15(5-59)90-51)42(96-49-37(80)30(73)23(66)13(3-57)88-49)18(8-62)93-54-46(100-53-41(84)34(77)27(70)17(7-61)92-53)45(99-52-40(83)33(76)26(69)16(6-60)91-52)43(19(9-63)94-54)97-50-38(81)31(74)24(67)14(4-58)89-50/h8,11-61,63-84H,1-7,9-10H2/t11-,12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45+,46-,47+,48-,49-,50-,51-,52-,53-,54+/m1/s1
InChIKeyKNBVLVBOKWRYEP-XYLDXDTCSA-N
MW1477.28 g/mol
LogP-20.79
Rot. Bonds29

About (2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal

(2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal (PubChem CID 3081402) has the molecular formula C54H92O46 and a molecular weight of 1477.28 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal
PubChem CID3081402
Molecular FormulaC54H92O46
Molecular Weight1477.28 g/mol
Exact Mass1476.49
IUPAC Name(2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal
SMILESO=C[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C54H92O46/c55-1-11-21(64)28(71)35(78)47(86-11)85-10-20(95-48-36(79)29(72)22(65)12(2-56)87-48)44(98-51-39(82)32(75)25(68)15(5-59)90-51)42(96-49-37(80)30(73)23(66)13(3-57)88-49)18(8-62)93-54-46(100-53-41(84)34(77)27(70)17(7-61)92-53)45(99-52-40(83)33(76)26(69)16(6-60)91-52)43(19(9-63)94-54)97-50-38(81)31(74)24(67)14(4-58)89-50/h8,11-61,63-84H,1-7,9-10H2/t11-,12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45+,46-,47+,48-,49-,50-,51-,52-,53-,54+/m1/s1
InChIKeyKNBVLVBOKWRYEP-XYLDXDTCSA-N
XLogP-20.79
TPSA751.42 Ų
H-Bond Donors29
H-Bond Acceptors46
Rotatable Bonds29
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001477.28
LogP ≤ 5-20.79
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal with MolForge

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Related Compounds

N-[(2R,3R,4S,5R)-6-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4-[(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-1-oxo-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]acetamide
CID 3081561
(2R,3S,4R,5R)-3,4,5-trihydroxy-2,6-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal
CID 121434423
(2S,3R,4S,5R)-2-amino-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
CID 121434141
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypropoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91851502
(2S,3R,4R)-3,4,5-trihydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanal
CID 87346003
(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S)-2-hydroxy-3-oxopropoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 91861468
N,N'-bis[1,3-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]propan-2-yl]butanediamide
CID 72702466
3,4,5,6-tetrahydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
CID 135370624
(2R,3R,4S,5S)-2-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4,5-trihydroxyhexanal
CID 121434334
(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-(2,3-dihydroxypropoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91856976
(2R,3R,4R)-2-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxypentanal
CID 87104355
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-(2,3-dihydroxypropoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102208394

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal?
The IUPAC name of (2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal (CID 3081402) is (2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal.
What is the SMILES notation for (2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal?
The canonical SMILES for (2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal is O=C[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal?
The InChIKey is KNBVLVBOKWRYEP-XYLDXDTCSA-N. The full InChI is InChI=1S/C54H92O46/c55-1-11-21(64)28(71)35(78)47(86-11)85-10-20(95-48-36(79)29(72)22(65)12(2-56)87-48)44(98-51-39(82)32(75)25(68)15(5-59)90-51)42(96-49-37(80)30(73)23(66)13(3-57)88-49)18(8-62)93-54-46(100-53-41(84)34(77)27(70)17(7-61)92-53)45(99-52-40(83)33(76)26(69)16(6-60)91-52)43(19(9-63)94-54)97-50-38(81)31(74)24(67)14(4-58)89-50/h8,11-61,63-84H,1-7,9-10H2/t11-,12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45+,46-,47+,48-,49-,50-,51-,52-,53-,54+/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal?
(2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal has a molecular weight of 1477.28 g/mol, XLogP of -20.79, 29 rotatable bonds, 29 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal is sourced from PubChem (CID 3081402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).