(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-(4-nitrophenoxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,2,3,4-tetrol

C30H45NO24 — CID 170924644

IUPAC(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-(4-nitrophenoxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,2,3,4-tetrol
SMILESO=[N+]([O-])c1ccc(O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)(O)O[C@@H]3CO)O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C30H45NO24/c32-5-11-15(36)16(37)18(39)27(49-11)52-22-12(6-33)50-28(19(40)17(22)38)54-24-13(7-34)51-29(53-23-14(8-35)55-30(44,45)26(43)20(23)41)21(42)25(24)48-10-3-1-9(2-4-10)31(46)47/h1-4,11-29,32-45H,5-8H2/t11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21-,22-,23-,24+,25-,26-,27+,28+,29+/m1/s1
InChIKeyARWLILBFKGWKKS-TZEHOIPUSA-N
MW803.67 g/mol
LogP-8.43
Rot. Bonds13

About (3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-(4-nitrophenoxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,2,3,4-tetrol

(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-(4-nitrophenoxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,2,3,4-tetrol (PubChem CID 170924644) has the molecular formula C30H45NO24 and a molecular weight of 803.67 g/mol. Its IUPAC name is (3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-(4-nitrophenoxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,2,3,4-tetrol.

Molecular Properties

Compound Name(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-(4-nitrophenoxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,2,3,4-tetrol
PubChem CID170924644
Molecular FormulaC30H45NO24
Molecular Weight803.67 g/mol
Exact Mass803.23
IUPAC Name(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-(4-nitrophenoxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,2,3,4-tetrol
SMILESO=[N+]([O-])c1ccc(O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)(O)O[C@@H]3CO)O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C30H45NO24/c32-5-11-15(36)16(37)18(39)27(49-11)52-22-12(6-33)50-28(19(40)17(22)38)54-24-13(7-34)51-29(53-23-14(8-35)55-30(44,45)26(43)20(23)41)21(42)25(24)48-10-3-1-9(2-4-10)31(46)47/h1-4,11-29,32-45H,5-8H2/t11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21-,22-,23-,24+,25-,26-,27+,28+,29+/m1/s1
InChIKeyARWLILBFKGWKKS-TZEHOIPUSA-N
XLogP-8.43
TPSA400.20 Ų
H-Bond Donors14
H-Bond Acceptors24
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.67
LogP ≤ 5-8.43
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-(4-nitrophenoxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,2,3,4-tetrol with MolForge

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Related Compounds

(5S)-2-[(2R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134693144
(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57496880
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101336196
(2S,3R,4R,5S)-2-[(2S,3R,4S,5S)-4-hydroxy-2-[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-(4-nitrophenoxy)oxolan-3-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 46209973
(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922
(2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxyoxane-3,4,5-triol
CID 101001160
(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(4-nitrophenoxy)oxan-2-olate
CID 21115851
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-(4-nitrophenoxy)-6-sulfanyloxane-3,4-diol
CID 87814818
(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-6-(2-chloro-4-nitrophenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24780669
N-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 98047019
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-(4-nitrophenoxy)oxane-3,4-diol
CID 101026203
actinium;(2S,3S,4S,5R)-6-[(2S,3S,5R)-2,3,5-trihydroxy-6-(4-nitrophenoxy)oxan-4-yl]oxyoxane-2,3,4,5-tetrol
CID 163199484

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-(4-nitrophenoxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,2,3,4-tetrol?
The IUPAC name of (3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-(4-nitrophenoxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,2,3,4-tetrol (CID 170924644) is (3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-(4-nitrophenoxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,2,3,4-tetrol.
What is the SMILES notation for (3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-(4-nitrophenoxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,2,3,4-tetrol?
The canonical SMILES for (3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-(4-nitrophenoxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,2,3,4-tetrol is O=[N+]([O-])c1ccc(O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)(O)O[C@@H]3CO)O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-(4-nitrophenoxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,2,3,4-tetrol?
The InChIKey is ARWLILBFKGWKKS-TZEHOIPUSA-N. The full InChI is InChI=1S/C30H45NO24/c32-5-11-15(36)16(37)18(39)27(49-11)52-22-12(6-33)50-28(19(40)17(22)38)54-24-13(7-34)51-29(53-23-14(8-35)55-30(44,45)26(43)20(23)41)21(42)25(24)48-10-3-1-9(2-4-10)31(46)47/h1-4,11-29,32-45H,5-8H2/t11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21-,22-,23-,24+,25-,26-,27+,28+,29+/m1/s1.
What are the key properties of (3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-(4-nitrophenoxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,2,3,4-tetrol?
(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-(4-nitrophenoxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,2,3,4-tetrol has a molecular weight of 803.67 g/mol, XLogP of -8.43, 13 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-(4-nitrophenoxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,2,3,4-tetrol is sourced from PubChem (CID 170924644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).