(2S,3R,4R,5S,6R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-methyl-5-octoxyoxane-3,4-diol

C26H52N4O10 — CID 44548218

IUPAC(2S,3R,4R,5S,6R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-methyl-5-octoxyoxane-3,4-diol
SMILESCCCCCCCCO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)C(O)[C@H]3N)[C@@H](N)C[C@H]2N)O[C@@H]1C
InChIInChI=1S/C26H52N4O10/c1-3-4-5-6-7-8-9-36-22-12(2)37-26(20(34)19(22)33)40-24-14(29)10-13(28)23(21(24)35)39-25-16(30)18(32)17(31)15(11-27)38-25/h12-26,31-35H,3-11,27-30H2,1-2H3/t12-,13+,14-,15-,16-,17-,18?,19-,20-,21+,22-,23-,24+,25-,26+/m1/s1
InChIKeyPZUMBTVEJRGKIL-ALMOKMLMSA-N
MW580.72 g/mol
LogP-2.88
Rot. Bonds13

About (2S,3R,4R,5S,6R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-methyl-5-octoxyoxane-3,4-diol

(2S,3R,4R,5S,6R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-methyl-5-octoxyoxane-3,4-diol (PubChem CID 44548218) has the molecular formula C26H52N4O10 and a molecular weight of 580.72 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-methyl-5-octoxyoxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-methyl-5-octoxyoxane-3,4-diol
PubChem CID44548218
Molecular FormulaC26H52N4O10
Molecular Weight580.72 g/mol
Exact Mass580.37
IUPAC Name(2S,3R,4R,5S,6R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-methyl-5-octoxyoxane-3,4-diol
SMILESCCCCCCCCO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)C(O)[C@H]3N)[C@@H](N)C[C@H]2N)O[C@@H]1C
InChIInChI=1S/C26H52N4O10/c1-3-4-5-6-7-8-9-36-22-12(2)37-26(20(34)19(22)33)40-24-14(29)10-13(28)23(21(24)35)39-25-16(30)18(32)17(31)15(11-27)38-25/h12-26,31-35H,3-11,27-30H2,1-2H3/t12-,13+,14-,15-,16-,17-,18?,19-,20-,21+,22-,23-,24+,25-,26+/m1/s1
InChIKeyPZUMBTVEJRGKIL-ALMOKMLMSA-N
XLogP-2.88
TPSA251.38 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 5-2.88
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5S,6R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-methyl-5-octoxyoxane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-4-butoxy-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-butoxy-2-hydroxycyclohexyl]oxyoxan-3-ol
CID 72704508
(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-4,5-dihydroxy-2-octoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 10026088
(2R,3R,4S,5R,6R)-5-amino-6-(aminomethyl)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 11420275
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol;hexadecanoic acid
CID 123133527
(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
5-amino-2-(aminomethyl)-6-(4,6-diamino-2-hydroxy-3-propoxycyclohexyl)oxyoxane-3,4-diol;5-amino-2-(aminomethyl)-6-(4,6-diamino-3-hydroxy-2-propoxycyclohexyl)oxyoxane-3,4-diol;4,6-diamino-3-[3-amino-6-(aminomethyl)-4-hydroxy-5-propoxyoxan-2-yl]oxycyclohexane-1,2-diol
CID 158871175
(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6S)-4-amino-3,5-dihydroxy-6-(octylsulfanylmethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 78320144
(2R,3R,4S,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol
CID 131883848
(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-3-amino-5-(6-aminohexoxy)-6-(aminomethyl)-4-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol
CID 3013634
copper (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1S,2S,3R,4S,6R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol
CID 10178178
(3R,4S)-2-[(1S,2S)-4,6-diamino-3-[(2S,4R,5R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 58283956
[(2R,4R,5R)-4-amino-6-[(1R,2R)-4,6-diamino-3-[(2R,4S,5S)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl octanoate
CID 71105047

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-methyl-5-octoxyoxane-3,4-diol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-methyl-5-octoxyoxane-3,4-diol (CID 44548218) is (2S,3R,4R,5S,6R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-methyl-5-octoxyoxane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-methyl-5-octoxyoxane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-methyl-5-octoxyoxane-3,4-diol is CCCCCCCCO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)C(O)[C@H]3N)[C@@H](N)C[C@H]2N)O[C@@H]1C.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-methyl-5-octoxyoxane-3,4-diol?
The InChIKey is PZUMBTVEJRGKIL-ALMOKMLMSA-N. The full InChI is InChI=1S/C26H52N4O10/c1-3-4-5-6-7-8-9-36-22-12(2)37-26(20(34)19(22)33)40-24-14(29)10-13(28)23(21(24)35)39-25-16(30)18(32)17(31)15(11-27)38-25/h12-26,31-35H,3-11,27-30H2,1-2H3/t12-,13+,14-,15-,16-,17-,18?,19-,20-,21+,22-,23-,24+,25-,26+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-methyl-5-octoxyoxane-3,4-diol?
(2S,3R,4R,5S,6R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-methyl-5-octoxyoxane-3,4-diol has a molecular weight of 580.72 g/mol, XLogP of -2.88, 13 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-methyl-5-octoxyoxane-3,4-diol is sourced from PubChem (CID 44548218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).