(2S,3S,4R,5R)-5-acetamido-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate;cyclohexylazanium

C26H37BrClN3O9 — CID 132774703

IUPAC(2S,3S,4R,5R)-5-acetamido-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate;cyclohexylazanium
SMILESCC(=O)N[C@H]1C(C(O)C(O)CO)O[C@@](Oc2c[nH]c3ccc(Br)c(Cl)c23)(C(=O)[O-])[C@@H](C)[C@H]1O.[NH3+]C1CCCCC1
InChIInChI=1S/C20H24BrClN2O9.C6H13N/c1-7-16(28)15(24-8(2)26)18(17(29)11(27)6-25)33-20(7,19(30)31)32-12-5-23-10-4-3-9(21)14(22)13(10)12;7-6-4-2-1-3-5-6/h3-5,7,11,15-18,23,25,27-29H,6H2,1-2H3,(H,24,26)(H,30,31);6H,1-5,7H2/t7-,11?,15+,16+,17?,18?,20+;/m0./s1
InChIKeyMEWYHLRJNKVZFV-ZDNIAUTJSA-N
MW650.95 g/mol
LogP-0.42
Rot. Bonds7

About (2S,3S,4R,5R)-5-acetamido-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate;cyclohexylazanium

(2S,3S,4R,5R)-5-acetamido-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate;cyclohexylazanium (PubChem CID 132774703) has the molecular formula C26H37BrClN3O9 and a molecular weight of 650.95 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-acetamido-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate;cyclohexylazanium.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-acetamido-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate;cyclohexylazanium
PubChem CID132774703
Molecular FormulaC26H37BrClN3O9
Molecular Weight650.95 g/mol
Exact Mass649.14
IUPAC Name(2S,3S,4R,5R)-5-acetamido-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate;cyclohexylazanium
SMILESCC(=O)N[C@H]1C(C(O)C(O)CO)O[C@@](Oc2c[nH]c3ccc(Br)c(Cl)c23)(C(=O)[O-])[C@@H](C)[C@H]1O.[NH3+]C1CCCCC1
InChIInChI=1S/C20H24BrClN2O9.C6H13N/c1-7-16(28)15(24-8(2)26)18(17(29)11(27)6-25)33-20(7,19(30)31)32-12-5-23-10-4-3-9(21)14(22)13(10)12;7-6-4-2-1-3-5-6/h3-5,7,11,15-18,23,25,27-29H,6H2,1-2H3,(H,24,26)(H,30,31);6H,1-5,7H2/t7-,11?,15+,16+,17?,18?,20+;/m0./s1
InChIKeyMEWYHLRJNKVZFV-ZDNIAUTJSA-N
XLogP-0.42
TPSA212.04 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.95
LogP ≤ 5-0.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2S,3S,4R,5R)-5-acetamido-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate;cyclohexylazanium with MolForge

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Related Compounds

(2S,4R,5S,6S)-5-acetamido-2-[(5-bromo-4-chloro-1H-indol-2-yl)oxy]-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 133109201
N-[(2S,3R,4S,5S,6S)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 26470564
[(3S,4R)-5-acetamido-3,4-diacetyloxy-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxan-2-yl]methyl acetate
CID 174084501
(2S,3R,4R,5S)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol
CID 139627498
(3S,4R,6S)-6-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate;cyclohexylazanium
CID 24801968
(5R,6S)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 59331135
dicopper;tetrakis((2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate)
CID 173274703
acetyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 139533948
(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-2-(2-oxoethoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 10690306
fluoro (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 174745852
methyl (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 13151896
methyl (4S,5R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 138059387

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-acetamido-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate;cyclohexylazanium?
The IUPAC name of (2S,3S,4R,5R)-5-acetamido-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate;cyclohexylazanium (CID 132774703) is (2S,3S,4R,5R)-5-acetamido-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate;cyclohexylazanium.
What is the SMILES notation for (2S,3S,4R,5R)-5-acetamido-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate;cyclohexylazanium?
The canonical SMILES for (2S,3S,4R,5R)-5-acetamido-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate;cyclohexylazanium is CC(=O)N[C@H]1C(C(O)C(O)CO)O[C@@](Oc2c[nH]c3ccc(Br)c(Cl)c23)(C(=O)[O-])[C@@H](C)[C@H]1O.[NH3+]C1CCCCC1.
What is the InChIKey of (2S,3S,4R,5R)-5-acetamido-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate;cyclohexylazanium?
The InChIKey is MEWYHLRJNKVZFV-ZDNIAUTJSA-N. The full InChI is InChI=1S/C20H24BrClN2O9.C6H13N/c1-7-16(28)15(24-8(2)26)18(17(29)11(27)6-25)33-20(7,19(30)31)32-12-5-23-10-4-3-9(21)14(22)13(10)12;7-6-4-2-1-3-5-6/h3-5,7,11,15-18,23,25,27-29H,6H2,1-2H3,(H,24,26)(H,30,31);6H,1-5,7H2/t7-,11?,15+,16+,17?,18?,20+;/m0./s1.
What are the key properties of (2S,3S,4R,5R)-5-acetamido-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate;cyclohexylazanium?
(2S,3S,4R,5R)-5-acetamido-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate;cyclohexylazanium has a molecular weight of 650.95 g/mol, XLogP of -0.42, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-acetamido-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate;cyclohexylazanium is sourced from PubChem (CID 132774703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).