(2S,3S,4R,5S,6S)-2-[(1R,2R,6S)-2-[(2R,3R,4R,5R,6R)-3-amino-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methylcyclohexyl]oxy-6-methyloxane-3,4,5-triol

C28H51NO10 — CID 155005626

IUPAC(2S,3S,4R,5S,6S)-2-[(1R,2R,6S)-2-[(2R,3R,4R,5R,6R)-3-amino-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methylcyclohexyl]oxy-6-methyloxane-3,4,5-triol
SMILESC[C@H](CC1CCCCC1)O[C@@H]1[C@@H](N)[C@H](O[C@@H]2CCC[C@H](C)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H]1O
InChIInChI=1S/C28H51NO10/c1-14-8-7-11-18(25(14)39-28-24(34)23(33)21(31)16(3)36-28)37-27-20(29)26(22(32)19(13-30)38-27)35-15(2)12-17-9-5-4-6-10-17/h14-28,30-34H,4-13,29H2,1-3H3/t14-,15+,16-,18+,19+,20+,21+,22-,23+,24-,25+,26+,27+,28-/m0/s1
InChIKeyWNEUQUXBKGSQHK-NPAWXMGESA-N
MW561.71 g/mol
LogP0.55
Rot. Bonds9

About (2S,3S,4R,5S,6S)-2-[(1R,2R,6S)-2-[(2R,3R,4R,5R,6R)-3-amino-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methylcyclohexyl]oxy-6-methyloxane-3,4,5-triol

(2S,3S,4R,5S,6S)-2-[(1R,2R,6S)-2-[(2R,3R,4R,5R,6R)-3-amino-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methylcyclohexyl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 155005626) has the molecular formula C28H51NO10 and a molecular weight of 561.71 g/mol. Its IUPAC name is (2S,3S,4R,5S,6S)-2-[(1R,2R,6S)-2-[(2R,3R,4R,5R,6R)-3-amino-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methylcyclohexyl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5S,6S)-2-[(1R,2R,6S)-2-[(2R,3R,4R,5R,6R)-3-amino-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methylcyclohexyl]oxy-6-methyloxane-3,4,5-triol
PubChem CID155005626
Molecular FormulaC28H51NO10
Molecular Weight561.71 g/mol
Exact Mass561.35
IUPAC Name(2S,3S,4R,5S,6S)-2-[(1R,2R,6S)-2-[(2R,3R,4R,5R,6R)-3-amino-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methylcyclohexyl]oxy-6-methyloxane-3,4,5-triol
SMILESC[C@H](CC1CCCCC1)O[C@@H]1[C@@H](N)[C@H](O[C@@H]2CCC[C@H](C)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H]1O
InChIInChI=1S/C28H51NO10/c1-14-8-7-11-18(25(14)39-28-24(34)23(33)21(31)16(3)36-28)37-27-20(29)26(22(32)19(13-30)38-27)35-15(2)12-17-9-5-4-6-10-17/h14-28,30-34H,4-13,29H2,1-3H3/t14-,15+,16-,18+,19+,20+,21+,22-,23+,24-,25+,26+,27+,28-/m0/s1
InChIKeyWNEUQUXBKGSQHK-NPAWXMGESA-N
XLogP0.55
TPSA173.32 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500561.71
LogP ≤ 50.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4R,5S,6S)-2-[(1R,2R,6S)-2-[(2R,3R,4R,5R,6R)-3-amino-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methylcyclohexyl]oxy-6-methyloxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(2S,3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid
CID 159149227
[4-[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-3-yl] benzoate
CID 59757297
(2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R)-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid
CID 71717225
(2S)-3-cyclohexyl-2-[(2S,3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid
CID 159149223
sodium (2R)-3-cyclohexyl-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R)-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoate
CID 23669273
(2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoate
CID 175683442
sodium (2R)-3-cyclohexyl-2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S)-2-methyl-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoate
CID 101112079
[2-[5-(2-aminoethylcarbamoyl)-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
CID 59757300
(2S)-2-[(2R,5R,6S)-3-[(2-aminoacetyl)amino]-2-[(1R,2R)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanamide
CID 164928948
azane;N-[(2R,5R,6S)-4-[(2S)-1-cyclohexyl-3-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[(2R,5R,6S)-4-[(2S)-1-cyclohexyl-3-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxopentanamide
CID 167570388
(Z)-1-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-2-ene-1,2,4,6-tetrol
CID 163991369
1-[(2R,7R,10S)-10-hydroxy-9-(hydroxymethyl)-7-[(1R,2R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3,4,5,6a,7,9,10,10a-octahydro-2H-pyrano[3,4-b][1,4]dioxocin-2-yl]ethanone
CID 122697756

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6S)-2-[(1R,2R,6S)-2-[(2R,3R,4R,5R,6R)-3-amino-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methylcyclohexyl]oxy-6-methyloxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5S,6S)-2-[(1R,2R,6S)-2-[(2R,3R,4R,5R,6R)-3-amino-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methylcyclohexyl]oxy-6-methyloxane-3,4,5-triol (CID 155005626) is (2S,3S,4R,5S,6S)-2-[(1R,2R,6S)-2-[(2R,3R,4R,5R,6R)-3-amino-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methylcyclohexyl]oxy-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5S,6S)-2-[(1R,2R,6S)-2-[(2R,3R,4R,5R,6R)-3-amino-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methylcyclohexyl]oxy-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5S,6S)-2-[(1R,2R,6S)-2-[(2R,3R,4R,5R,6R)-3-amino-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methylcyclohexyl]oxy-6-methyloxane-3,4,5-triol is C[C@H](CC1CCCCC1)O[C@@H]1[C@@H](N)[C@H](O[C@@H]2CCC[C@H](C)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5S,6S)-2-[(1R,2R,6S)-2-[(2R,3R,4R,5R,6R)-3-amino-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methylcyclohexyl]oxy-6-methyloxane-3,4,5-triol?
The InChIKey is WNEUQUXBKGSQHK-NPAWXMGESA-N. The full InChI is InChI=1S/C28H51NO10/c1-14-8-7-11-18(25(14)39-28-24(34)23(33)21(31)16(3)36-28)37-27-20(29)26(22(32)19(13-30)38-27)35-15(2)12-17-9-5-4-6-10-17/h14-28,30-34H,4-13,29H2,1-3H3/t14-,15+,16-,18+,19+,20+,21+,22-,23+,24-,25+,26+,27+,28-/m0/s1.
What are the key properties of (2S,3S,4R,5S,6S)-2-[(1R,2R,6S)-2-[(2R,3R,4R,5R,6R)-3-amino-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methylcyclohexyl]oxy-6-methyloxane-3,4,5-triol?
(2S,3S,4R,5S,6S)-2-[(1R,2R,6S)-2-[(2R,3R,4R,5R,6R)-3-amino-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methylcyclohexyl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 561.71 g/mol, XLogP of 0.55, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6S)-2-[(1R,2R,6S)-2-[(2R,3R,4R,5R,6R)-3-amino-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methylcyclohexyl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 155005626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).