[(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

C26H50N4O12 — CID 71105047

IUPAC[(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
SMILESCCCCCCCC(=O)OC[C@H]1OC(O[C@@H]2C(N)CC(N)C(O[C@H]3OC(CN)[C@@H](O)[C@H](O)C3O)[C@@H]2O)[C@H](O)[C@H](N)C1O
InChIInChI=1S/C26H50N4O12/c1-2-3-4-5-6-7-15(31)38-10-14-17(32)16(30)19(34)25(40-14)41-23-11(28)8-12(29)24(22(23)37)42-26-21(36)20(35)18(33)13(9-27)39-26/h11-14,16-26,32-37H,2-10,27-30H2,1H3/t11?,12?,13?,14-,16-,17?,18-,19-,20+,21?,22-,23-,24?,25?,26-/m1/s1
InChIKeyQGJOPPVDSXVVCC-DFQJACJSSA-N
MW610.70 g/mol
LogP-4.38
Rot. Bonds13

About [(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

[(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 (PubChem CID 71105047) has the molecular formula C26H50N4O12 and a molecular weight of 610.70 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID71105047
Molecular FormulaC26H50N4O12
Molecular Weight610.70 g/mol
Exact Mass610.34
IUPAC Name[(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
SMILESCCCCCCCC(=O)OC[C@H]1OC(O[C@@H]2C(N)CC(N)C(O[C@H]3OC(CN)[C@@H](O)[C@H](O)C3O)[C@@H]2O)[C@H](O)[C@H](N)C1O
InChIInChI=1S/C26H50N4O12/c1-2-3-4-5-6-7-15(31)38-10-14-17(32)16(30)19(34)25(40-14)41-23-11(28)8-12(29)24(22(23)37)42-26-21(36)20(35)18(33)13(9-27)39-26/h11-14,16-26,32-37H,2-10,27-30H2,1H3/t11?,12?,13?,14-,16-,17?,18-,19-,20+,21?,22-,23-,24?,25?,26-/m1/s1
InChIKeyQGJOPPVDSXVVCC-DFQJACJSSA-N
XLogP-4.38
TPSA288.68 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.70
LogP ≤ 5-4.38
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(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
N-[[(2R,3S,4S,5R,6R)-4-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]hexadecanamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 45107680
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate
CID 53484087
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl octanoate
CID 122216450
4-oxo-4-[[(3R,6S)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]butanoic acid
CID 170590466
(2S,3R,4S,5S,6R)-4-amino-2-[(2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;hexadecanoic acid
CID 23651589
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl octadecanoate
CID 11050316
[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate
CID 11614682
(3R,5R,6S)-2-(aminomethyl)-6-[(1S,3S,4S)-4,6-diamino-3-[(3S,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 140574948
(2S,3R,4R,5S,6S)-2-(aminomethyl)-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 11540314
(2S,3S,4R,5S,6R)-2-(aminomethyl)-6-[(1S,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4S,5R,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 124747527
(3R,4S,6S)-2-(aminomethyl)-6-[(1R,4S,6R)-4,6-diamino-3-[(2R,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 53384893

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCC(=O)OC[C@H]1OC(O[C@@H]2C(N)CC(N)C(O[C@H]3OC(CN)[C@@H](O)[C@H](O)C3O)[C@@H]2O)[C@H](O)[C@H](N)C1O.
What is the InChIKey of [(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?
The InChIKey is QGJOPPVDSXVVCC-DFQJACJSSA-N. The full InChI is InChI=1S/C26H50N4O12/c1-2-3-4-5-6-7-15(31)38-10-14-17(32)16(30)19(34)25(40-14)41-23-11(28)8-12(29)24(22(23)37)42-26-21(36)20(35)18(33)13(9-27)39-26/h11-14,16-26,32-37H,2-10,27-30H2,1H3/t11?,12?,13?,14-,16-,17?,18-,19-,20+,21?,22-,23-,24?,25?,26-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 610.70 g/mol, XLogP of -4.38, 13 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 71105047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).