(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-[(4-methylphenoxy)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol

C25H42N4O11 — CID 162668413

IUPAC(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-[(4-methylphenoxy)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
SMILESCc1ccc(OC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](N)C[C@H]3N)[C@H](O)C(N)[C@@H]2O)cc1
InChIInChI=1S/C25H42N4O11/c1-9-2-4-10(5-3-9)36-8-14-16(30)15(29)18(32)24(38-14)39-22-11(27)6-12(28)23(21(22)35)40-25-20(34)19(33)17(31)13(7-26)37-25/h2-5,11-25,30-35H,6-8,26-29H2,1H3/t11-,12+,13-,14-,15?,16-,17-,18-,19+,20-,21-,22+,23-,24-,25-/m1/s1
InChIKeyLUEXEMVZTABOBD-XRCFWZPUSA-N
MW574.63 g/mol
LogP-4.90
Rot. Bonds8

About (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-[(4-methylphenoxy)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-[(4-methylphenoxy)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol (PubChem CID 162668413) has the molecular formula C25H42N4O11 and a molecular weight of 574.63 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-[(4-methylphenoxy)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-[(4-methylphenoxy)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
PubChem CID162668413
Molecular FormulaC25H42N4O11
Molecular Weight574.63 g/mol
Exact Mass574.29
IUPAC Name(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-[(4-methylphenoxy)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
SMILESCc1ccc(OC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](N)C[C@H]3N)[C@H](O)C(N)[C@@H]2O)cc1
InChIInChI=1S/C25H42N4O11/c1-9-2-4-10(5-3-9)36-8-14-16(30)15(29)18(32)24(38-14)39-22-11(27)6-12(28)23(21(22)35)40-25-20(34)19(33)17(31)13(7-26)37-25/h2-5,11-25,30-35H,6-8,26-29H2,1H3/t11-,12+,13-,14-,15?,16-,17-,18-,19+,20-,21-,22+,23-,24-,25-/m1/s1
InChIKeyLUEXEMVZTABOBD-XRCFWZPUSA-N
XLogP-4.90
TPSA271.61 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500574.63
LogP ≤ 5-4.90
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Analyze (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-[(4-methylphenoxy)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol 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

(3R,5R,6S)-2-(aminomethyl)-6-[(1S,3S,4S)-4,6-diamino-3-[(3S,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 140574948
(2S,3R,4R,5S,6S)-2-(aminomethyl)-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 11540314
(2S,3S,4R,5S,6R)-2-(aminomethyl)-6-[(1S,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4S,5R,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 124747527
(3R,4S,6S)-2-(aminomethyl)-6-[(1R,4S,6R)-4,6-diamino-3-[(2R,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 53384893
(2S,3R,4R,5S,6S)-2-(aminomethyl)-6-[(1R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 11297108
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 14846651
(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4S,5S,6R)-4-amino-6-(azidomethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 153475610
2-(aminomethyl)-6-[4,6-diamino-3-[4-amino-6-(azidomethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 130331221
(2R,3S,4S,5R,6R)-4-amino-2-(aminomethyl)-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,5-diol
CID 10766634
acetic acid;(2S,3R,4R,5S,6S)-2-(aminomethyl)-6-[(1R,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 11262648
(2R,3S,4S,5R,6S)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6S)-4-amino-6-(difluoromethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 44518461
2-(aminomethyl)-6-[4,6-diamino-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyoxane-3,4,5-triol
CID 78052415

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-[(4-methylphenoxy)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-[(4-methylphenoxy)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol (CID 162668413) is (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-[(4-methylphenoxy)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-[(4-methylphenoxy)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-[(4-methylphenoxy)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol is Cc1ccc(OC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](N)C[C@H]3N)[C@H](O)C(N)[C@@H]2O)cc1.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-[(4-methylphenoxy)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol?
The InChIKey is LUEXEMVZTABOBD-XRCFWZPUSA-N. The full InChI is InChI=1S/C25H42N4O11/c1-9-2-4-10(5-3-9)36-8-14-16(30)15(29)18(32)24(38-14)39-22-11(27)6-12(28)23(21(22)35)40-25-20(34)19(33)17(31)13(7-26)37-25/h2-5,11-25,30-35H,6-8,26-29H2,1H3/t11-,12+,13-,14-,15?,16-,17-,18-,19+,20-,21-,22+,23-,24-,25-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-[(4-methylphenoxy)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-[(4-methylphenoxy)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol has a molecular weight of 574.63 g/mol, XLogP of -4.90, 8 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-[(4-methylphenoxy)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 162668413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).