(2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,4S,6R)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-nitrooxan-3-yl]oxy-2-methyloxane-3,4-diol

C20H35NO11 — CID 100940842

IUPAC(2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,4S,6R)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-nitrooxan-3-yl]oxy-2-methyloxane-3,4-diol
SMILESCO[C@H]1C[C@H](O)[C@H](O[C@@H]2C[C@](C)([N+](=O)[O-])[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@H](C)O3)[C@H](C)O2)[C@H](C)O1
InChIInChI=1S/C20H35NO11/c1-9-17(24)12(22)6-15(28-9)32-19-11(3)30-16(8-20(19,4)21(25)26)31-18-10(2)29-14(27-5)7-13(18)23/h9-19,22-24H,6-8H2,1-5H3/t9-,10-,11-,12-,13-,14+,15-,16+,17+,18+,19+,20-/m0/s1
InChIKeyHGFNLAQAJHTCAM-CZCSYMLUSA-N
MW465.50 g/mol
LogP-0.07
Rot. Bonds6

About (2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,4S,6R)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-nitrooxan-3-yl]oxy-2-methyloxane-3,4-diol

(2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,4S,6R)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-nitrooxan-3-yl]oxy-2-methyloxane-3,4-diol (PubChem CID 100940842) has the molecular formula C20H35NO11 and a molecular weight of 465.50 g/mol. Its IUPAC name is (2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,4S,6R)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-nitrooxan-3-yl]oxy-2-methyloxane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,4S,6R)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-nitrooxan-3-yl]oxy-2-methyloxane-3,4-diol
PubChem CID100940842
Molecular FormulaC20H35NO11
Molecular Weight465.50 g/mol
Exact Mass465.22
IUPAC Name(2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,4S,6R)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-nitrooxan-3-yl]oxy-2-methyloxane-3,4-diol
SMILESCO[C@H]1C[C@H](O)[C@H](O[C@@H]2C[C@](C)([N+](=O)[O-])[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@H](C)O3)[C@H](C)O2)[C@H](C)O1
InChIInChI=1S/C20H35NO11/c1-9-17(24)12(22)6-15(28-9)32-19-11(3)30-16(8-20(19,4)21(25)26)31-18-10(2)29-14(27-5)7-13(18)23/h9-19,22-24H,6-8H2,1-5H3/t9-,10-,11-,12-,13-,14+,15-,16+,17+,18+,19+,20-/m0/s1
InChIKeyHGFNLAQAJHTCAM-CZCSYMLUSA-N
XLogP-0.07
TPSA159.21 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.50
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,4S,6R)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-nitrooxan-3-yl]oxy-2-methyloxane-3,4-diol with MolForge

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Related Compounds

(2S,3R,4S,6S)-4-amino-6-[(2S,3R,4R,6S)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-2,4-dimethyloxan-3-ol
CID 163082697
(2S,3R,4S,6S)-6-methoxy-2-methyloxane-3,4-diol
CID 12775768
[4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate
CID 20577436
6-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-2-methyloxane-3,4-diol
CID 163002140
(4S,5S,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,4-diol
CID 91853555
methyl (1R,12S,13R,21R,22S,23S,24S)-24-[(2S,4S,5S,6S)-5-[(2R,4R,5R,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate
CID 10033961
(2R,3R,4R,6S)-6-[(2R,3R,4S,6S)-4,6-dimethoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-ol
CID 162926783
(2S,3R,4S)-4-amino-6-methoxy-2-methyloxan-3-ol
CID 70527934
(3S,6S)-6-[(3R,6S)-3-hydroxy-2,6-dimethyloxan-4-yl]oxy-2-methyloxane-3,4-diol
CID 70898410
6-methoxy-2,4-dimethyloxan-3-ol
CID 58831559
(4S,5S,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,4-diol
CID 91858311
bis((3R,4R,6S)-2,6-dimethyloxane-3,4-diol);(3R,4S,6S)-6-[(3R,4R,6S)-3-hydroxy-2,6-dimethyloxan-4-yl]oxy-2,4-dimethyloxane-3,4-diol;(3R,4S,6S)-6-[(3S,4R,6S)-3-hydroxy-2,6-dimethyloxan-4-yl]oxy-2,4-dimethyloxane-3,4-diol;(3R,4S,6S)-6-[(3S,4S,6S)-3-hydroxy-2,6-dimethyloxan-4-yl]oxy-2,4-dimethyloxane-3,4-diol;(3S,4R,6S)-6-[(3R,4R,6S)-3-hydroxy-2,6-dimethyloxan-4-yl]oxy-2-methyloxane-3,4-diol;(3S,4R,6S)-6-[(3S,4R,6S)-3-hydroxy-2,6-dimethyloxan-4-yl]oxy-2-methyloxane-3,4-diol;(3R,4S,6S)-2,4,6-trimethyloxane-3,4-diol
CID 157381850

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,4S,6R)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-nitrooxan-3-yl]oxy-2-methyloxane-3,4-diol?
The IUPAC name of (2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,4S,6R)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-nitrooxan-3-yl]oxy-2-methyloxane-3,4-diol (CID 100940842) is (2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,4S,6R)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-nitrooxan-3-yl]oxy-2-methyloxane-3,4-diol.
What is the SMILES notation for (2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,4S,6R)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-nitrooxan-3-yl]oxy-2-methyloxane-3,4-diol?
The canonical SMILES for (2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,4S,6R)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-nitrooxan-3-yl]oxy-2-methyloxane-3,4-diol is CO[C@H]1C[C@H](O)[C@H](O[C@@H]2C[C@](C)([N+](=O)[O-])[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@H](C)O3)[C@H](C)O2)[C@H](C)O1.
What is the InChIKey of (2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,4S,6R)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-nitrooxan-3-yl]oxy-2-methyloxane-3,4-diol?
The InChIKey is HGFNLAQAJHTCAM-CZCSYMLUSA-N. The full InChI is InChI=1S/C20H35NO11/c1-9-17(24)12(22)6-15(28-9)32-19-11(3)30-16(8-20(19,4)21(25)26)31-18-10(2)29-14(27-5)7-13(18)23/h9-19,22-24H,6-8H2,1-5H3/t9-,10-,11-,12-,13-,14+,15-,16+,17+,18+,19+,20-/m0/s1.
What are the key properties of (2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,4S,6R)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-nitrooxan-3-yl]oxy-2-methyloxane-3,4-diol?
(2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,4S,6R)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-nitrooxan-3-yl]oxy-2-methyloxane-3,4-diol has a molecular weight of 465.50 g/mol, XLogP of -0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,4S,6R)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-nitrooxan-3-yl]oxy-2-methyloxane-3,4-diol is sourced from PubChem (CID 100940842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).