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

C32H56N6O14 — CID 16658636

IUPAC(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3R,4R,5S)-4-[2-(benzylamino)ethoxy]-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
SMILESNC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCNCc3ccccc3)[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](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H56N6O14/c33-9-16-22(42)24(44)19(36)30(47-16)51-27-18(12-40)49-32(29(27)46-7-6-38-10-13-4-2-1-3-5-13)52-28-21(41)14(34)8-15(35)26(28)50-31-20(37)25(45)23(43)17(11-39)48-31/h1-5,14-32,38-45H,6-12,33-37H2/t14-,15+,16+,17-,18-,19-,20-,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+/m1/s1
InChIKeyZBLUHPSSLJNQHV-VAEOMOSOSA-N
MW748.83 g/mol
LogP-7.05
Rot. Bonds15

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

(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3R,4R,5S)-4-[2-(benzylamino)ethoxy]-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol (PubChem CID 16658636) has the molecular formula C32H56N6O14 and a molecular weight of 748.83 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3R,4R,5S)-4-[2-(benzylamino)ethoxy]-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3R,4R,5S)-4-[2-(benzylamino)ethoxy]-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
PubChem CID16658636
Molecular FormulaC32H56N6O14
Molecular Weight748.83 g/mol
Exact Mass748.39
IUPAC Name(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3R,4R,5S)-4-[2-(benzylamino)ethoxy]-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
SMILESNC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCNCc3ccccc3)[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](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H56N6O14/c33-9-16-22(42)24(44)19(36)30(47-16)51-27-18(12-40)49-32(29(27)46-7-6-38-10-13-4-2-1-3-5-13)52-28-21(41)14(34)8-15(35)26(28)50-31-20(37)25(45)23(43)17(11-39)48-31/h1-5,14-32,38-45H,6-12,33-37H2/t14-,15+,16+,17-,18-,19-,20-,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+/m1/s1
InChIKeyZBLUHPSSLJNQHV-VAEOMOSOSA-N
XLogP-7.05
TPSA348.35 Ų
H-Bond Donors13
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.83
LogP ≤ 5-7.05
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3R,4R,5S)-4-[2-(benzylamino)ethoxy]-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3R,4R,5S)-4-[2-(benzylamino)ethoxy]-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3R,4R,5S)-4-[2-(benzylamino)ethoxy]-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol (CID 16658636) is (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3R,4R,5S)-4-[2-(benzylamino)ethoxy]-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-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,3R,4R,5S)-4-[2-(benzylamino)ethoxy]-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3R,4R,5S)-4-[2-(benzylamino)ethoxy]-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol is NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCNCc3ccccc3)[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](O)[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,3R,4R,5S)-4-[2-(benzylamino)ethoxy]-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?
The InChIKey is ZBLUHPSSLJNQHV-VAEOMOSOSA-N. The full InChI is InChI=1S/C32H56N6O14/c33-9-16-22(42)24(44)19(36)30(47-16)51-27-18(12-40)49-32(29(27)46-7-6-38-10-13-4-2-1-3-5-13)52-28-21(41)14(34)8-15(35)26(28)50-31-20(37)25(45)23(43)17(11-39)48-31/h1-5,14-32,38-45H,6-12,33-37H2/t14-,15+,16+,17-,18-,19-,20-,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+/m1/s1.
What are the key properties of (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3R,4R,5S)-4-[2-(benzylamino)ethoxy]-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?
(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3R,4R,5S)-4-[2-(benzylamino)ethoxy]-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol has a molecular weight of 748.83 g/mol, XLogP of -7.05, 15 rotatable bonds, 13 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,3R,4R,5S)-4-[2-(benzylamino)ethoxy]-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol is sourced from PubChem (CID 16658636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).