(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-[6-[4-[4-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxybutyl]triazol-1-yl]hexoxy]cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol

C48H93N13O18 — CID 155517704

IUPAC(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-[6-[4-[4-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxybutyl]triazol-1-yl]hexoxy]cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
SMILESNC[C@H]1O[C@H](O[C@H]2[C@H](OCCCCCCn3cc(CCCCO[C@@H]4[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](N)[C@H]5O)[C@H](N)C[C@H](N)[C@H]4O[C@H]4O[C@H](CN)[C@@H](O)C[C@H]4N)nn3)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O
InChIInChI=1S/C48H93N13O18/c49-15-29-27(64)13-25(55)45(72-29)76-39-21(51)11-23(53)41(78-47-37(68)33(57)35(66)31(18-62)74-47)43(39)70-9-5-2-1-4-8-61-17-20(59-60-61)7-3-6-10-71-44-40(77-46-26(56)14-28(65)30(16-50)73-46)22(52)12-24(54)42(44)79-48-38(69)34(58)36(67)32(19-63)75-48/h17,21-48,62-69H,1-16,18-19,49-58H2/t21-,22-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47+,48+/m0/s1
InChIKeyFIFHPVGYQPHMIJ-DGVWGHAWSA-N
MW1140.35 g/mol
LogP-9.35
Rot. Bonds26

About (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-[6-[4-[4-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxybutyl]triazol-1-yl]hexoxy]cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol

(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-[6-[4-[4-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxybutyl]triazol-1-yl]hexoxy]cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 155517704) has the molecular formula C48H93N13O18 and a molecular weight of 1140.35 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-[6-[4-[4-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxybutyl]triazol-1-yl]hexoxy]cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-[6-[4-[4-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxybutyl]triazol-1-yl]hexoxy]cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID155517704
Molecular FormulaC48H93N13O18
Molecular Weight1140.35 g/mol
Exact Mass1139.68
IUPAC Name(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-[6-[4-[4-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxybutyl]triazol-1-yl]hexoxy]cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
SMILESNC[C@H]1O[C@H](O[C@H]2[C@H](OCCCCCCn3cc(CCCCO[C@@H]4[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](N)[C@H]5O)[C@H](N)C[C@H](N)[C@H]4O[C@H]4O[C@H](CN)[C@@H](O)C[C@H]4N)nn3)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O
InChIInChI=1S/C48H93N13O18/c49-15-29-27(64)13-25(55)45(72-29)76-39-21(51)11-23(53)41(78-47-37(68)33(57)35(66)31(18-62)74-47)43(39)70-9-5-2-1-4-8-61-17-20(59-60-61)7-3-6-10-71-44-40(77-46-26(56)14-28(65)30(16-50)73-46)22(52)12-24(54)42(44)79-48-38(69)34(58)36(67)32(19-63)75-48/h17,21-48,62-69H,1-16,18-19,49-58H2/t21-,22-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47+,48+/m0/s1
InChIKeyFIFHPVGYQPHMIJ-DGVWGHAWSA-N
XLogP-9.35
TPSA545.05 Ų
H-Bond Donors18
H-Bond Acceptors31
Rotatable Bonds26
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001140.35
LogP ≤ 5-9.35
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-[6-[4-[4-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxybutyl]triazol-1-yl]hexoxy]cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-[6-[4-[4-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxybutyl]triazol-1-yl]hexoxy]cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-[6-[4-[4-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxybutyl]triazol-1-yl]hexoxy]cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol (CID 155517704) is (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-[6-[4-[4-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxybutyl]triazol-1-yl]hexoxy]cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-[6-[4-[4-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxybutyl]triazol-1-yl]hexoxy]cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-[6-[4-[4-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxybutyl]triazol-1-yl]hexoxy]cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol is NC[C@H]1O[C@H](O[C@H]2[C@H](OCCCCCCn3cc(CCCCO[C@@H]4[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](N)[C@H]5O)[C@H](N)C[C@H](N)[C@H]4O[C@H]4O[C@H](CN)[C@@H](O)C[C@H]4N)nn3)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-[6-[4-[4-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxybutyl]triazol-1-yl]hexoxy]cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is FIFHPVGYQPHMIJ-DGVWGHAWSA-N. The full InChI is InChI=1S/C48H93N13O18/c49-15-29-27(64)13-25(55)45(72-29)76-39-21(51)11-23(53)41(78-47-37(68)33(57)35(66)31(18-62)74-47)43(39)70-9-5-2-1-4-8-61-17-20(59-60-61)7-3-6-10-71-44-40(77-46-26(56)14-28(65)30(16-50)73-46)22(52)12-24(54)42(44)79-48-38(69)34(58)36(67)32(19-63)75-48/h17,21-48,62-69H,1-16,18-19,49-58H2/t21-,22-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47+,48+/m0/s1.
What are the key properties of (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-[6-[4-[4-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxybutyl]triazol-1-yl]hexoxy]cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol?
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-[6-[4-[4-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxybutyl]triazol-1-yl]hexoxy]cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 1140.35 g/mol, XLogP of -9.35, 26 rotatable bonds, 18 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-[6-[4-[4-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxybutyl]triazol-1-yl]hexoxy]cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 155517704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).