(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-3-hydroxy-5-[(3-phenylphenyl)methoxy]-6-[(3-phenylphenyl)methoxymethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol

C44H56N4O11 — CID 162644483

IUPAC(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-3-hydroxy-5-[(3-phenylphenyl)methoxy]-6-[(3-phenylphenyl)methoxymethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
SMILESNC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](COCc4cccc(-c5ccccc5)c4)[C@@H](OCc4cccc(-c5ccccc5)c4)C(N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C44H56N4O11/c45-20-32-35(49)37(51)38(52)44(56-32)59-41-31(47)19-30(46)40(39(41)53)58-43-36(50)34(48)42(55-22-25-10-8-16-29(18-25)27-13-5-2-6-14-27)33(57-43)23-54-21-24-9-7-15-28(17-24)26-11-3-1-4-12-26/h1-18,30-44,49-53H,19-23,45-48H2/t30-,31+,32-,33-,34?,35-,36-,37+,38-,39-,40+,41-,42-,43-,44-/m1/s1
InChIKeyJLCCCBMZKOZYCC-LSUALGTRSA-N
MW816.95 g/mol
LogP0.49
Rot. Bonds14

About (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-3-hydroxy-5-[(3-phenylphenyl)methoxy]-6-[(3-phenylphenyl)methoxymethyl]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,4R,5S,6R)-4-amino-3-hydroxy-5-[(3-phenylphenyl)methoxy]-6-[(3-phenylphenyl)methoxymethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol (PubChem CID 162644483) has the molecular formula C44H56N4O11 and a molecular weight of 816.95 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,4R,5S,6R)-4-amino-3-hydroxy-5-[(3-phenylphenyl)methoxy]-6-[(3-phenylphenyl)methoxymethyl]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,4R,5S,6R)-4-amino-3-hydroxy-5-[(3-phenylphenyl)methoxy]-6-[(3-phenylphenyl)methoxymethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
PubChem CID162644483
Molecular FormulaC44H56N4O11
Molecular Weight816.95 g/mol
Exact Mass816.39
IUPAC Name(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-3-hydroxy-5-[(3-phenylphenyl)methoxy]-6-[(3-phenylphenyl)methoxymethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
SMILESNC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](COCc4cccc(-c5ccccc5)c4)[C@@H](OCc4cccc(-c5ccccc5)c4)C(N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C44H56N4O11/c45-20-32-35(49)37(51)38(52)44(56-32)59-41-31(47)19-30(46)40(39(41)53)58-43-36(50)34(48)42(55-22-25-10-8-16-29(18-25)27-13-5-2-6-14-27)33(57-43)23-54-21-24-9-7-15-28(17-24)26-11-3-1-4-12-26/h1-18,30-44,49-53H,19-23,45-48H2/t30-,31+,32-,33-,34?,35-,36-,37+,38-,39-,40+,41-,42-,43-,44-/m1/s1
InChIKeyJLCCCBMZKOZYCC-LSUALGTRSA-N
XLogP0.49
TPSA260.61 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.95
LogP ≤ 50.49
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-3-hydroxy-5-[(3-phenylphenyl)methoxy]-6-[(3-phenylphenyl)methoxymethyl]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

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,4R,5S,6R)-4-amino-3-hydroxy-5-[(3-phenylphenyl)methoxy]-6-[(3-phenylphenyl)methoxymethyl]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,4R,5S,6R)-4-amino-3-hydroxy-5-[(3-phenylphenyl)methoxy]-6-[(3-phenylphenyl)methoxymethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol (CID 162644483) is (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-3-hydroxy-5-[(3-phenylphenyl)methoxy]-6-[(3-phenylphenyl)methoxymethyl]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,4R,5S,6R)-4-amino-3-hydroxy-5-[(3-phenylphenyl)methoxy]-6-[(3-phenylphenyl)methoxymethyl]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,4R,5S,6R)-4-amino-3-hydroxy-5-[(3-phenylphenyl)methoxy]-6-[(3-phenylphenyl)methoxymethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol is NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](COCc4cccc(-c5ccccc5)c4)[C@@H](OCc4cccc(-c5ccccc5)c4)C(N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-3-hydroxy-5-[(3-phenylphenyl)methoxy]-6-[(3-phenylphenyl)methoxymethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol?
The InChIKey is JLCCCBMZKOZYCC-LSUALGTRSA-N. The full InChI is InChI=1S/C44H56N4O11/c45-20-32-35(49)37(51)38(52)44(56-32)59-41-31(47)19-30(46)40(39(41)53)58-43-36(50)34(48)42(55-22-25-10-8-16-29(18-25)27-13-5-2-6-14-27)33(57-43)23-54-21-24-9-7-15-28(17-24)26-11-3-1-4-12-26/h1-18,30-44,49-53H,19-23,45-48H2/t30-,31+,32-,33-,34?,35-,36-,37+,38-,39-,40+,41-,42-,43-,44-/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,4R,5S,6R)-4-amino-3-hydroxy-5-[(3-phenylphenyl)methoxy]-6-[(3-phenylphenyl)methoxymethyl]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,4R,5S,6R)-4-amino-3-hydroxy-5-[(3-phenylphenyl)methoxy]-6-[(3-phenylphenyl)methoxymethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol has a molecular weight of 816.95 g/mol, XLogP of 0.49, 14 rotatable bonds, 9 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,4R,5S,6R)-4-amino-3-hydroxy-5-[(3-phenylphenyl)methoxy]-6-[(3-phenylphenyl)methoxymethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 162644483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).