methyl 9-[(2R,5R)-4,5-dihydroxy-3-[(4-hydroxy-3-methoxybenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]oxynonanoate

C24H37NO10 — CID 59928127

IUPACmethyl 9-[(2R,5R)-4,5-dihydroxy-3-[(4-hydroxy-3-methoxybenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
SMILESCOC(=O)CCCCCCCCO[C@@H]1OC(CO)[C@H](O)C(O)C1NC(=O)c1ccc(O)c(OC)c1
InChIInChI=1S/C24H37NO10/c1-32-17-13-15(10-11-16(17)27)23(31)25-20-22(30)21(29)18(14-26)35-24(20)34-12-8-6-4-3-5-7-9-19(28)33-2/h10-11,13,18,20-22,24,26-27,29-30H,3-9,12,14H2,1-2H3,(H,25,31)/t18?,20?,21-,22?,24+/m0/s1
InChIKeyJYWAGNPXZROKNI-QNQWIWCVSA-N
MW499.56 g/mol
LogP0.86
Rot. Bonds14

About methyl 9-[(2R,5R)-4,5-dihydroxy-3-[(4-hydroxy-3-methoxybenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]oxynonanoate

methyl 9-[(2R,5R)-4,5-dihydroxy-3-[(4-hydroxy-3-methoxybenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]oxynonanoate (PubChem CID 59928127) has the molecular formula C24H37NO10 and a molecular weight of 499.56 g/mol. Its IUPAC name is methyl 9-[(2R,5R)-4,5-dihydroxy-3-[(4-hydroxy-3-methoxybenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]oxynonanoate.

Molecular Properties

Compound Namemethyl 9-[(2R,5R)-4,5-dihydroxy-3-[(4-hydroxy-3-methoxybenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
PubChem CID59928127
Molecular FormulaC24H37NO10
Molecular Weight499.56 g/mol
Exact Mass499.24
IUPAC Namemethyl 9-[(2R,5R)-4,5-dihydroxy-3-[(4-hydroxy-3-methoxybenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
SMILESCOC(=O)CCCCCCCCO[C@@H]1OC(CO)[C@H](O)C(O)C1NC(=O)c1ccc(O)c(OC)c1
InChIInChI=1S/C24H37NO10/c1-32-17-13-15(10-11-16(17)27)23(31)25-20-22(30)21(29)18(14-26)35-24(20)34-12-8-6-4-3-5-7-9-19(28)33-2/h10-11,13,18,20-22,24,26-27,29-30H,3-9,12,14H2,1-2H3,(H,25,31)/t18?,20?,21-,22?,24+/m0/s1
InChIKeyJYWAGNPXZROKNI-QNQWIWCVSA-N
XLogP0.86
TPSA164.01 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 50.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl 9-[(2R,5R)-3-[(2-acetyloxybenzoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 59939231
methyl 9-[(2R,5S)-3-[(5-fluoro-2-hydroxybenzoyl)amino]-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxynonanoate
CID 91298649
methyl 9-[(2R,5R)-4-hydroxy-6-(hydroxymethyl)-3-[(8-hydroxyquinoline-2-carbonyl)amino]-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate
CID 59928129
(2S,5R)-5-acetamido-2-[(5S)-3,5-dihydroxy-2-[(3S,6R)-5-[(4-hydroxy-3-methoxybenzoyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 91484133
methyl 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoate
CID 21020189
2-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone
CID 101405796
methyl 9-[(2S,3S,4S,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxynonanoate
CID 139671479
(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
ethyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 54189846
N-[(2S,3R,4S,5S,6S)-2-(4-acetyl-2-methoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 51435534
N-[(2S,3S,4S,5S,6S)-2-(4-acetyl-2-methoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 51435535
methyl 4-[(2R,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxybenzoate
CID 129368922

Frequently Asked Questions

What is the IUPAC name of methyl 9-[(2R,5R)-4,5-dihydroxy-3-[(4-hydroxy-3-methoxybenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]oxynonanoate?
The IUPAC name of methyl 9-[(2R,5R)-4,5-dihydroxy-3-[(4-hydroxy-3-methoxybenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]oxynonanoate (CID 59928127) is methyl 9-[(2R,5R)-4,5-dihydroxy-3-[(4-hydroxy-3-methoxybenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]oxynonanoate.
What is the SMILES notation for methyl 9-[(2R,5R)-4,5-dihydroxy-3-[(4-hydroxy-3-methoxybenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]oxynonanoate?
The canonical SMILES for methyl 9-[(2R,5R)-4,5-dihydroxy-3-[(4-hydroxy-3-methoxybenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]oxynonanoate is COC(=O)CCCCCCCCO[C@@H]1OC(CO)[C@H](O)C(O)C1NC(=O)c1ccc(O)c(OC)c1.
What is the InChIKey of methyl 9-[(2R,5R)-4,5-dihydroxy-3-[(4-hydroxy-3-methoxybenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]oxynonanoate?
The InChIKey is JYWAGNPXZROKNI-QNQWIWCVSA-N. The full InChI is InChI=1S/C24H37NO10/c1-32-17-13-15(10-11-16(17)27)23(31)25-20-22(30)21(29)18(14-26)35-24(20)34-12-8-6-4-3-5-7-9-19(28)33-2/h10-11,13,18,20-22,24,26-27,29-30H,3-9,12,14H2,1-2H3,(H,25,31)/t18?,20?,21-,22?,24+/m0/s1.
What are the key properties of methyl 9-[(2R,5R)-4,5-dihydroxy-3-[(4-hydroxy-3-methoxybenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]oxynonanoate?
methyl 9-[(2R,5R)-4,5-dihydroxy-3-[(4-hydroxy-3-methoxybenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]oxynonanoate has a molecular weight of 499.56 g/mol, XLogP of 0.86, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(2R,5R)-4,5-dihydroxy-3-[(4-hydroxy-3-methoxybenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]oxynonanoate is sourced from PubChem (CID 59928127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).