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

C16H21Ac7NO13 — CID 163199484

IUPACactinium;(2S,3S,4S,5R)-6-[(2S,3S,5R)-2,3,5-trihydroxy-6-(4-nitrophenoxy)oxan-4-yl]oxyoxane-2,3,4,5-tetrol
SMILESO=[N+]([O-])c1ccc(OC2O[C@H](O)[C@@H](O)C(OC3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)cc1.[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac]
InChIInChI=1S/C16H21NO13.7Ac/c18-7-8(19)13(23)29-15(9(7)20)28-12-10(21)14(24)30-16(11(12)22)27-6-3-1-5(2-4-6)17(25)26;;;;;;;/h1-4,7-16,18-24H;;;;;;;/t7-,8-,9+,10-,11+,12?,13-,14-,15?,16?;;;;;;;/m0......./s1
InChIKeyKIGCJIJKTQVICN-JEGMXEJDSA-N
MW2024.34 g/mol
LogP-3.49
Rot. Bonds5

About 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

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 (PubChem CID 163199484) has the molecular formula C16H21Ac7NO13 and a molecular weight of 2024.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameactinium;(2S,3S,4S,5R)-6-[(2S,3S,5R)-2,3,5-trihydroxy-6-(4-nitrophenoxy)oxan-4-yl]oxyoxane-2,3,4,5-tetrol
PubChem CID163199484
Molecular FormulaC16H21Ac7NO13
Molecular Weight2024.34 g/mol
Exact Mass2024.30
IUPAC Nameactinium;(2S,3S,4S,5R)-6-[(2S,3S,5R)-2,3,5-trihydroxy-6-(4-nitrophenoxy)oxan-4-yl]oxyoxane-2,3,4,5-tetrol
SMILESO=[N+]([O-])c1ccc(OC2O[C@H](O)[C@@H](O)C(OC3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)cc1.[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac]
InChIInChI=1S/C16H21NO13.7Ac/c18-7-8(19)13(23)29-15(9(7)20)28-12-10(21)14(24)30-16(11(12)22)27-6-3-1-5(2-4-6)17(25)26;;;;;;;/h1-4,7-16,18-24H;;;;;;;/t7-,8-,9+,10-,11+,12?,13-,14-,15?,16?;;;;;;;/m0......./s1
InChIKeyKIGCJIJKTQVICN-JEGMXEJDSA-N
XLogP-3.49
TPSA221.67 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002024.34
LogP ≤ 5-3.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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,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
(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922
(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
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-(4-nitrophenoxy)oxane-3,4-diol
CID 101026203
(4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol
CID 166604487
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,4S,5R,6S)-2-ethynyl-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 10589942
(2S,3R,4R,5S)-2-[(1R)-1-hydroxyethyl]-5-[(2S,3R,4S,5S)-4-hydroxy-5-[(1R)-1-hydroxyethyl]-2-(4-nitrophenoxy)oxolan-3-yl]oxyoxolane-3,4-diol
CID 11597192
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol
CID 101046128

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=[N+]([O-])c1ccc(OC2O[C@H](O)[C@@H](O)C(OC3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)cc1.[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].
What is the InChIKey of 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?
The InChIKey is KIGCJIJKTQVICN-JEGMXEJDSA-N. The full InChI is InChI=1S/C16H21NO13.7Ac/c18-7-8(19)13(23)29-15(9(7)20)28-12-10(21)14(24)30-16(11(12)22)27-6-3-1-5(2-4-6)17(25)26;;;;;;;/h1-4,7-16,18-24H;;;;;;;/t7-,8-,9+,10-,11+,12?,13-,14-,15?,16?;;;;;;;/m0......./s1.
What are the key properties of 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?
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 has a molecular weight of 2024.34 g/mol, XLogP of -3.49, 5 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163199484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).