(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-(phenylmethoxymethoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol

C31H53N5O15 — CID 72551363

IUPAC(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-(phenylmethoxymethoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
SMILESNC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](OCOCc4ccccc4)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H53N5O15/c32-7-15-21(40)22(41)18(35)29(46-15)50-27-17(9-38)48-31(24(27)43)51-28-20(39)13(33)6-14(34)25(28)49-30-19(36)23(42)26(16(8-37)47-30)45-11-44-10-12-4-2-1-3-5-12/h1-5,13-31,37-43H,6-11,32-36H2/t13-,14+,15+,16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+/m1/s1
InChIKeyITSQLWLXNIJIIS-GOSBMTRPSA-N
MW735.78 g/mol
LogP-6.66
Rot. Bonds14

About (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-(phenylmethoxymethoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol

(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-(phenylmethoxymethoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol (PubChem CID 72551363) has the molecular formula C31H53N5O15 and a molecular weight of 735.78 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-(phenylmethoxymethoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-(phenylmethoxymethoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
PubChem CID72551363
Molecular FormulaC31H53N5O15
Molecular Weight735.78 g/mol
Exact Mass735.35
IUPAC Name(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-(phenylmethoxymethoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
SMILESNC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](OCOCc4ccccc4)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H53N5O15/c32-7-15-21(40)22(41)18(35)29(46-15)50-27-17(9-38)48-31(24(27)43)51-28-20(39)13(33)6-14(34)25(28)49-30-19(36)23(42)26(16(8-37)47-30)45-11-44-10-12-4-2-1-3-5-12/h1-5,13-31,37-43H,6-11,32-36H2/t13-,14+,15+,16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+/m1/s1
InChIKeyITSQLWLXNIJIIS-GOSBMTRPSA-N
XLogP-6.66
TPSA345.55 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.78
LogP ≤ 5-6.66
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-(phenylmethoxymethoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol 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

(1r,2r,3s,4r,6s)-4,6-Diamino-2-{[3-O-(2,6-Diamino-2,6-Dideoxy-Beta-L-Idopyranosyl)-2-O-{2-[(2-Phenylethyl)amino]ethyl}-Beta-D-Ribofuranosyl]oxy}-3-Hydroxycyclohexyl 2-Amino-2-Deoxy-Alpha-D-Glucopyranoside
CID 16124480
3-Amino-4-methoxy-9-phenyl-5,8,10-trioxabicyclo[4.4.0]decan-2-ol
CID 238131
benzyl N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3-hydroxyoxan-2-yl]methyl]carbamate
CID 13320679
6'-N-(2-Phenylethyl)sisomicin
CID 3047259
(5-Amino-4-azido-3,6-bis-benzyloxy-tetrahydro-pyran-2-yl)-methanol
CID 20979040
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R)-3-hexadecoxy-2-methoxypropoxy]-3-phenylmethoxyoxan-4-ol
CID 137651356
(2S,3R,4S,5S,6R)-5-amino-2-(aminomethyl)-6-[(2R)-3-hexadecoxy-2-methoxypropoxy]-3-phenylmethoxyoxan-4-ol
CID 137654916
(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,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 145963963
(1S,3R,4S,5R,6R)-4-[(2R,3R,4S,5S,6R)-4-amino-3-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5-methoxycyclohexane-1,3-diamine
CID 145964160
(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-4-amino-3-hydroxy-5-(naphthalen-1-ylmethoxy)-6-(naphthalen-1-ylmethoxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 145964452
(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-4-amino-5-[(4-fluorophenyl)methoxy]-6-[(4-fluorophenyl)methoxymethyl]-3-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 145965656
(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-4-amino-3-hydroxy-5-(naphthalen-2-ylmethoxy)-6-(naphthalen-2-ylmethoxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 145966327

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-(phenylmethoxymethoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-(phenylmethoxymethoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol (CID 72551363) is (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-(phenylmethoxymethoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-(phenylmethoxymethoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-(phenylmethoxymethoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol is NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](OCOCc4ccccc4)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-(phenylmethoxymethoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?
The InChIKey is ITSQLWLXNIJIIS-GOSBMTRPSA-N. The full InChI is InChI=1S/C31H53N5O15/c32-7-15-21(40)22(41)18(35)29(46-15)50-27-17(9-38)48-31(24(27)43)51-28-20(39)13(33)6-14(34)25(28)49-30-19(36)23(42)26(16(8-37)47-30)45-11-44-10-12-4-2-1-3-5-12/h1-5,13-31,37-43H,6-11,32-36H2/t13-,14+,15+,16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+/m1/s1.
What are the key properties of (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-(phenylmethoxymethoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?
(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-(phenylmethoxymethoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol has a molecular weight of 735.78 g/mol, XLogP of -6.66, 14 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-(phenylmethoxymethoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol is sourced from PubChem (CID 72551363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).