(3S,4R,6S)-5-amino-6-[(1R,2R,4R)-6-amino-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol

C18H34N2O11 — CID 160821025

IUPAC(3S,4R,6S)-5-amino-6-[(1R,2R,4R)-6-amino-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
SMILESC[C@@H]1CC(N)[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2N)[C@H](O)C1O[C@@H]1O[C@H](CO)[C@H](O)C1O
InChIInChI=1S/C18H34N2O11/c1-5-2-6(19)16(31-17-9(20)12(25)10(23)7(3-21)28-17)14(27)15(5)30-18-13(26)11(24)8(4-22)29-18/h5-18,21-27H,2-4,19-20H2,1H3/t5-,6?,7?,8-,9?,10-,11+,12-,13?,14-,15?,16-,17-,18+/m1/s1
InChIKeyAYOSOUFBLNSHJO-QOXOYUBCSA-N
MW454.47 g/mol
LogP-5.31
Rot. Bonds6

About (3S,4R,6S)-5-amino-6-[(1R,2R,4R)-6-amino-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol

(3S,4R,6S)-5-amino-6-[(1R,2R,4R)-6-amino-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 160821025) has the molecular formula C18H34N2O11 and a molecular weight of 454.47 g/mol. Its IUPAC name is (3S,4R,6S)-5-amino-6-[(1R,2R,4R)-6-amino-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,6S)-5-amino-6-[(1R,2R,4R)-6-amino-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID160821025
Molecular FormulaC18H34N2O11
Molecular Weight454.47 g/mol
Exact Mass454.22
IUPAC Name(3S,4R,6S)-5-amino-6-[(1R,2R,4R)-6-amino-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
SMILESC[C@@H]1CC(N)[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2N)[C@H](O)C1O[C@@H]1O[C@H](CO)[C@H](O)C1O
InChIInChI=1S/C18H34N2O11/c1-5-2-6(19)16(31-17-9(20)12(25)10(23)7(3-21)28-17)14(27)15(5)30-18-13(26)11(24)8(4-22)29-18/h5-18,21-27H,2-4,19-20H2,1H3/t5-,6?,7?,8-,9?,10-,11+,12-,13?,14-,15?,16-,17-,18+/m1/s1
InChIKeyAYOSOUFBLNSHJO-QOXOYUBCSA-N
XLogP-5.31
TPSA230.57 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500454.47
LogP ≤ 5-5.31
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze (3S,4R,6S)-5-amino-6-[(1R,2R,4R)-6-amino-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol with MolForge

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Related Compounds

(3S,6S)-5-amino-6-[(1R,4R)-4,6-diamino-3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 118213734
(2R,3S,4R,5R,6S)-5-amino-6-[(1R,2R,3S,4R,6S)-6-amino-2,3-dihydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 167615692
(3S,4R,6S)-5-amino-6-[(1R,2R,4R)-6-amino-2-[(2S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 71017291
(3S,6S)-5-amino-6-[(1R,4R)-2,3-dihydroxy-4,6-dimethylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 118566356
(3S,5S,6S)-5-amino-6-[(1R,3R)-4,6-diamino-2-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 118563853
(3S,6R)-5-amino-6-[(1R,3R,4R)-2-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-dimethylcyclohexyl]oxy-2-ethyloxane-3,4-diol
CID 118213759
(2S,3R,4S,5S,6R)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25202222
(2R,6R)-5-amino-2-(aminomethyl)-6-[(4R,6S)-4,6-diamino-3-[(2S,4S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 118518941
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67874943
(3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 142450601
2-(aminomethyl)-6-[4,6-diamino-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyoxane-3,4,5-triol
CID 78052415
(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-2-(methylaminomethyl)oxane-3,4-diol
CID 90668417

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-5-amino-6-[(1R,2R,4R)-6-amino-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (3S,4R,6S)-5-amino-6-[(1R,2R,4R)-6-amino-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol (CID 160821025) is (3S,4R,6S)-5-amino-6-[(1R,2R,4R)-6-amino-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (3S,4R,6S)-5-amino-6-[(1R,2R,4R)-6-amino-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (3S,4R,6S)-5-amino-6-[(1R,2R,4R)-6-amino-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol is C[C@@H]1CC(N)[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2N)[C@H](O)C1O[C@@H]1O[C@H](CO)[C@H](O)C1O.
What is the InChIKey of (3S,4R,6S)-5-amino-6-[(1R,2R,4R)-6-amino-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is AYOSOUFBLNSHJO-QOXOYUBCSA-N. The full InChI is InChI=1S/C18H34N2O11/c1-5-2-6(19)16(31-17-9(20)12(25)10(23)7(3-21)28-17)14(27)15(5)30-18-13(26)11(24)8(4-22)29-18/h5-18,21-27H,2-4,19-20H2,1H3/t5-,6?,7?,8-,9?,10-,11+,12-,13?,14-,15?,16-,17-,18+/m1/s1.
What are the key properties of (3S,4R,6S)-5-amino-6-[(1R,2R,4R)-6-amino-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol?
(3S,4R,6S)-5-amino-6-[(1R,2R,4R)-6-amino-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 454.47 g/mol, XLogP of -5.31, 6 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-5-amino-6-[(1R,2R,4R)-6-amino-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 160821025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).