1-bromo-3-[(2S,4R,5S)-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-one

C27H45BrO21 — CID 158193269

IUPAC1-bromo-3-[(2S,4R,5S)-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-one
SMILESO=C(CBr)C[C@@H]1OC(CO)[C@@H](O[C@H]2OC(CO)[C@@H](O[C@H]3OC(CO)[C@@H](O[C@H]4OC(CO)[C@@H](O)[C@H](O)C4O)[C@H](O)C3O)[C@H](O)C2O)[C@H](O)C1O
InChIInChI=1S/C27H45BrO21/c28-2-7(33)1-8-13(34)16(37)22(10(4-30)43-8)47-26-20(41)18(39)24(12(6-32)45-26)49-27-21(42)17(38)23(11(5-31)46-27)48-25-19(40)15(36)14(35)9(3-29)44-25/h8-27,29-32,34-42H,1-6H2/t8-,9?,10?,11?,12?,13?,14+,15-,16+,17+,18+,19?,20?,21?,22+,23+,24+,25+,26+,27+/m0/s1
InChIKeyPMDPNNRTFAGALD-YCLVFCQESA-N
MW785.54 g/mol
LogP-8.34
Rot. Bonds13

About 1-bromo-3-[(2S,4R,5S)-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-one

1-bromo-3-[(2S,4R,5S)-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-one (PubChem CID 158193269) has the molecular formula C27H45BrO21 and a molecular weight of 785.54 g/mol. Its IUPAC name is 1-bromo-3-[(2S,4R,5S)-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[(2S,4R,5S)-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-one
PubChem CID158193269
Molecular FormulaC27H45BrO21
Molecular Weight785.54 g/mol
Exact Mass784.16
IUPAC Name1-bromo-3-[(2S,4R,5S)-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-one
SMILESO=C(CBr)C[C@@H]1OC(CO)[C@@H](O[C@H]2OC(CO)[C@@H](O[C@H]3OC(CO)[C@@H](O[C@H]4OC(CO)[C@@H](O)[C@H](O)C4O)[C@H](O)C3O)[C@H](O)C2O)[C@H](O)C1O
InChIInChI=1S/C27H45BrO21/c28-2-7(33)1-8-13(34)16(37)22(10(4-30)43-8)47-26-20(41)18(39)24(12(6-32)45-26)49-27-21(42)17(38)23(11(5-31)46-27)48-25-19(40)15(36)14(35)9(3-29)44-25/h8-27,29-32,34-42H,1-6H2/t8-,9?,10?,11?,12?,13?,14+,15-,16+,17+,18+,19?,20?,21?,22+,23+,24+,25+,26+,27+/m0/s1
InChIKeyPMDPNNRTFAGALD-YCLVFCQESA-N
XLogP-8.34
TPSA344.67 Ų
H-Bond Donors13
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.54
LogP ≤ 5-8.34
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 1-bromo-3-[(2S,4R,5S)-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-one with MolForge

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Related Compounds

(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[(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-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10462067
1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propan-2-one
CID 70658823
1-[(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]heptan-2-one
CID 45378596
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91853111
1-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]undecan-2-one
CID 24759317
2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N-methylacetamide
CID 134517729
(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162975810
2-(hydroxy(113C)methyl)-6-[4,5,6-trihydroxy-2-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-3-yl]oxy(2,3,4,5,6-13C5)oxane-3,4,5-triol
CID 169435878
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4S,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 131705644
2-(hydroxy(113C)methyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy(2,3,4,5,6-13C5)oxane-3,4,5-triol
CID 169435877
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 67810472
(2S,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 11865438

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[(2S,4R,5S)-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-one?
The IUPAC name of 1-bromo-3-[(2S,4R,5S)-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-one (CID 158193269) is 1-bromo-3-[(2S,4R,5S)-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[(2S,4R,5S)-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-one?
The canonical SMILES for 1-bromo-3-[(2S,4R,5S)-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-one is O=C(CBr)C[C@@H]1OC(CO)[C@@H](O[C@H]2OC(CO)[C@@H](O[C@H]3OC(CO)[C@@H](O[C@H]4OC(CO)[C@@H](O)[C@H](O)C4O)[C@H](O)C3O)[C@H](O)C2O)[C@H](O)C1O.
What is the InChIKey of 1-bromo-3-[(2S,4R,5S)-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-one?
The InChIKey is PMDPNNRTFAGALD-YCLVFCQESA-N. The full InChI is InChI=1S/C27H45BrO21/c28-2-7(33)1-8-13(34)16(37)22(10(4-30)43-8)47-26-20(41)18(39)24(12(6-32)45-26)49-27-21(42)17(38)23(11(5-31)46-27)48-25-19(40)15(36)14(35)9(3-29)44-25/h8-27,29-32,34-42H,1-6H2/t8-,9?,10?,11?,12?,13?,14+,15-,16+,17+,18+,19?,20?,21?,22+,23+,24+,25+,26+,27+/m0/s1.
What are the key properties of 1-bromo-3-[(2S,4R,5S)-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-one?
1-bromo-3-[(2S,4R,5S)-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-one has a molecular weight of 785.54 g/mol, XLogP of -8.34, 13 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[(2S,4R,5S)-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-one is sourced from PubChem (CID 158193269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).