(2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6S)-2-[(2S,3S,4R,5S,6R)-5-[(3,4-dimethoxybenzoyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid

C46H73NO21 — CID 90664192

IUPAC(2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6S)-2-[(2S,3S,4R,5S,6R)-5-[(3,4-dimethoxybenzoyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid
SMILESCOC(=O)CCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)O)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1NC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C46H73NO21/c1-24-34(51)36(53)37(54)45(63-24)68-40-33(47-42(56)26-17-18-27(59-2)28(21-26)60-3)44(62-19-13-8-6-5-7-12-16-32(50)61-4)66-31(23-49)39(40)67-46-38(55)41(35(52)30(22-48)65-46)64-29(43(57)58)20-25-14-10-9-11-15-25/h17-18,21,24-25,29-31,33-41,44-46,48-49,51-55H,5-16,19-20,22-23H2,1-4H3,(H,47,56)(H,57,58)/t24-,29-,30-,31-,33-,34+,35-,36-,37-,38-,39+,40+,41-,44+,45-,46-/m0/s1
InChIKeyYXJXQCOHOSGNPC-NRULCSQHSA-N
MW976.08 g/mol
LogP0.29
Rot. Bonds25

About (2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6S)-2-[(2S,3S,4R,5S,6R)-5-[(3,4-dimethoxybenzoyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid

(2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6S)-2-[(2S,3S,4R,5S,6R)-5-[(3,4-dimethoxybenzoyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid (PubChem CID 90664192) has the molecular formula C46H73NO21 and a molecular weight of 976.08 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6S)-2-[(2S,3S,4R,5S,6R)-5-[(3,4-dimethoxybenzoyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6S)-2-[(2S,3S,4R,5S,6R)-5-[(3,4-dimethoxybenzoyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid
PubChem CID90664192
Molecular FormulaC46H73NO21
Molecular Weight976.08 g/mol
Exact Mass975.47
IUPAC Name(2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6S)-2-[(2S,3S,4R,5S,6R)-5-[(3,4-dimethoxybenzoyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid
SMILESCOC(=O)CCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)O)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1NC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C46H73NO21/c1-24-34(51)36(53)37(54)45(63-24)68-40-33(47-42(56)26-17-18-27(59-2)28(21-26)60-3)44(62-19-13-8-6-5-7-12-16-32(50)61-4)66-31(23-49)39(40)67-46-38(55)41(35(52)30(22-48)65-46)64-29(43(57)58)20-25-14-10-9-11-15-25/h17-18,21,24-25,29-31,33-41,44-46,48-49,51-55H,5-16,19-20,22-23H2,1-4H3,(H,47,56)(H,57,58)/t24-,29-,30-,31-,33-,34+,35-,36-,37-,38-,39+,40+,41-,44+,45-,46-/m0/s1
InChIKeyYXJXQCOHOSGNPC-NRULCSQHSA-N
XLogP0.29
TPSA317.38 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.08
LogP ≤ 50.29
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6S)-2-[(2S,3S,4R,5S,6R)-5-[(3,4-dimethoxybenzoyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid with MolForge

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Related Compounds

2-[3-benzoyloxy-2-[2-[(3,4-dimethoxyphenyl)carbamoyl]-5-hydroxy-6-(9-methoxy-9-oxononoxy)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
CID 21029280
(2S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid
CID 10440581
3-cyclohexyl-2-[2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate
CID 58091218
(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
methyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxynonanoate
CID 101449087
methyl 9-[(2R,5R)-4,5-dihydroxy-3-[(4-hydroxy-3-methoxybenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 59928127
(2S)-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3S,4R)-2-[(3,4-dimethoxyphenyl)carbamoyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
CID 10887457
(2S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
CID 10771351
N-[(2R,3S,4R,5S,6S)-2-ethoxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]naphthalene-2-carboxamide
CID 71720268
(2S,5R)-5-acetamido-2-[(3R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,6R)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-5-[(6-oxo-1H-pyridine-3-carbonyl)amino]-4-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 59939220
(2S,5R)-5-acetamido-2-[(5R)-2-[(3R,6R)-5-[(3,5-dihydroxybenzoyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 59939227

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6S)-2-[(2S,3S,4R,5S,6R)-5-[(3,4-dimethoxybenzoyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid?
The IUPAC name of (2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6S)-2-[(2S,3S,4R,5S,6R)-5-[(3,4-dimethoxybenzoyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid (CID 90664192) is (2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6S)-2-[(2S,3S,4R,5S,6R)-5-[(3,4-dimethoxybenzoyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid.
What is the SMILES notation for (2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6S)-2-[(2S,3S,4R,5S,6R)-5-[(3,4-dimethoxybenzoyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid?
The canonical SMILES for (2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6S)-2-[(2S,3S,4R,5S,6R)-5-[(3,4-dimethoxybenzoyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid is COC(=O)CCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)O)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1NC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of (2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6S)-2-[(2S,3S,4R,5S,6R)-5-[(3,4-dimethoxybenzoyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid?
The InChIKey is YXJXQCOHOSGNPC-NRULCSQHSA-N. The full InChI is InChI=1S/C46H73NO21/c1-24-34(51)36(53)37(54)45(63-24)68-40-33(47-42(56)26-17-18-27(59-2)28(21-26)60-3)44(62-19-13-8-6-5-7-12-16-32(50)61-4)66-31(23-49)39(40)67-46-38(55)41(35(52)30(22-48)65-46)64-29(43(57)58)20-25-14-10-9-11-15-25/h17-18,21,24-25,29-31,33-41,44-46,48-49,51-55H,5-16,19-20,22-23H2,1-4H3,(H,47,56)(H,57,58)/t24-,29-,30-,31-,33-,34+,35-,36-,37-,38-,39+,40+,41-,44+,45-,46-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6S)-2-[(2S,3S,4R,5S,6R)-5-[(3,4-dimethoxybenzoyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid?
(2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6S)-2-[(2S,3S,4R,5S,6R)-5-[(3,4-dimethoxybenzoyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid has a molecular weight of 976.08 g/mol, XLogP of 0.29, 25 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6S)-2-[(2S,3S,4R,5S,6R)-5-[(3,4-dimethoxybenzoyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid is sourced from PubChem (CID 90664192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).