(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-4-[(2R,3S,4R,5R,6S)-5-amino-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,3,5-triol

C19H35NO12 — CID 91854013

IUPAC(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-4-[(2R,3S,4R,5R,6S)-5-amino-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,3,5-triol
SMILESCO[C@@H]1[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]3O)[C@@H]2O)O[C@@H](C)[C@H](N)[C@H]1O
InChIInChI=1S/C19H35NO12/c1-5-8(20)11(23)16(27-4)19(29-5)32-15-10(22)7(3)30-18(13(15)25)31-14-9(21)6(2)28-17(26)12(14)24/h5-19,21-26H,20H2,1-4H3/t5-,6-,7-,8-,9-,10-,11+,12+,13+,14+,15+,16-,17+,18-,19+/m0/s1
InChIKeyPXSFFTFHRKMOTL-BMIZLWSJSA-N
MW469.48 g/mol
LogP-3.87
Rot. Bonds5

About (2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-4-[(2R,3S,4R,5R,6S)-5-amino-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,3,5-triol

(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-4-[(2R,3S,4R,5R,6S)-5-amino-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,3,5-triol (PubChem CID 91854013) has the molecular formula C19H35NO12 and a molecular weight of 469.48 g/mol. Its IUPAC name is (2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-4-[(2R,3S,4R,5R,6S)-5-amino-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,3,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-4-[(2R,3S,4R,5R,6S)-5-amino-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,3,5-triol
PubChem CID91854013
Molecular FormulaC19H35NO12
Molecular Weight469.48 g/mol
Exact Mass469.22
IUPAC Name(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-4-[(2R,3S,4R,5R,6S)-5-amino-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,3,5-triol
SMILESCO[C@@H]1[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]3O)[C@@H]2O)O[C@@H](C)[C@H](N)[C@H]1O
InChIInChI=1S/C19H35NO12/c1-5-8(20)11(23)16(27-4)19(29-5)32-15-10(22)7(3)30-18(13(15)25)31-14-9(21)6(2)28-17(26)12(14)24/h5-19,21-26H,20H2,1-4H3/t5-,6-,7-,8-,9-,10-,11+,12+,13+,14+,15+,16-,17+,18-,19+/m0/s1
InChIKeyPXSFFTFHRKMOTL-BMIZLWSJSA-N
XLogP-3.87
TPSA202.78 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500469.48
LogP ≤ 5-3.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze (2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-4-[(2R,3S,4R,5R,6S)-5-amino-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,3,5-triol with MolForge

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Launch Full Analysis

Related Compounds

(2S,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,3,5-triol
CID 91856640
(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxane-2,3,5-triol
CID 91851139
6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2,3,5-triol
CID 12903214
(2S,3S,4S,5S,6R)-5-amino-3-[(2R,3S,4S,5S,6R)-5-amino-3-[(2R,3S,4S,5S,6R)-5-amino-3-[(2R,3S,4S,5S,6R)-5-amino-3-[(2R,3S,4S,5S,6R)-5-amino-3-[(2R,3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,4-diol
CID 91858168
(3R,4S,5S,6R)-4-methoxy-6-methyloxane-2,3,5-triol
CID 15558282
(2S,3R,4S,5S,6S)-2-[(2R,3R,4S,5S,6S)-5-hydroxy-2,3-dimethoxy-6-methyloxan-4-yl]oxy-6-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-3,5-diol
CID 162842808
(2S,3S,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-2-[(2S,3S,4R,5R)-6-hydroxy-4,5-dimethoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-ol
CID 91858811
(4R,5R,6R)-4-[(2R,3S,4R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol
CID 174061562
4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol
CID 59916946
[(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
CID 91850286
(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S,3S,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 91852529
[(2S,3S,4S,5S,6S)-4,5-dihydroxy-2-methyl-6-[(3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] hydrogen sulfate
CID 15604509

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-4-[(2R,3S,4R,5R,6S)-5-amino-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,3,5-triol?
The IUPAC name of (2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-4-[(2R,3S,4R,5R,6S)-5-amino-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,3,5-triol (CID 91854013) is (2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-4-[(2R,3S,4R,5R,6S)-5-amino-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,3,5-triol.
What is the SMILES notation for (2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-4-[(2R,3S,4R,5R,6S)-5-amino-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,3,5-triol?
The canonical SMILES for (2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-4-[(2R,3S,4R,5R,6S)-5-amino-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,3,5-triol is CO[C@@H]1[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]3O)[C@@H]2O)O[C@@H](C)[C@H](N)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-4-[(2R,3S,4R,5R,6S)-5-amino-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,3,5-triol?
The InChIKey is PXSFFTFHRKMOTL-BMIZLWSJSA-N. The full InChI is InChI=1S/C19H35NO12/c1-5-8(20)11(23)16(27-4)19(29-5)32-15-10(22)7(3)30-18(13(15)25)31-14-9(21)6(2)28-17(26)12(14)24/h5-19,21-26H,20H2,1-4H3/t5-,6-,7-,8-,9-,10-,11+,12+,13+,14+,15+,16-,17+,18-,19+/m0/s1.
What are the key properties of (2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-4-[(2R,3S,4R,5R,6S)-5-amino-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,3,5-triol?
(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-4-[(2R,3S,4R,5R,6S)-5-amino-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,3,5-triol has a molecular weight of 469.48 g/mol, XLogP of -3.87, 5 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-4-[(2R,3S,4R,5R,6S)-5-amino-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,3,5-triol is sourced from PubChem (CID 91854013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).