(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

C46H72N2O27 — CID 91484133

IUPAC(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
SMILESCOC(=O)CCCCCCCCO[C@@H]1OC(CO)[C@@H](OC2OC[C@@H](O)C(O)C2O)C(OC2OC(CO)[C@H](O)C(O[C@]3(C(=O)O)CC(O)[C@@H](NC(C)=O)C(C(O)C(O)CO)O3)C2O)C1NC(=O)c1ccc(O)c(OC)c1
InChIInChI=1S/C46H72N2O27/c1-20(52)47-30-23(54)15-46(45(64)65,74-38(30)33(59)24(55)16-49)75-40-34(60)27(17-50)70-44(36(40)62)73-39-31(48-41(63)21-11-12-22(53)26(14-21)66-2)42(68-13-9-7-5-4-6-8-10-29(57)67-3)71-28(18-51)37(39)72-43-35(61)32(58)25(56)19-69-43/h11-12,14,23-25,27-28,30-40,42-44,49-51,53-56,58-62H,4-10,13,15-19H2,1-3H3,(H,47,52)(H,48,63)(H,64,65)/t23?,24?,25-,27?,28?,30-,31?,32?,33?,34+,35?,36?,37-,38?,39?,40?,42-,43?,44?,46+/m1/s1
InChIKeyWLYFKRGVMMCBOW-WAMVFJHHSA-N
MW1085.07 g/mol
LogP-5.68
Rot. Bonds26

About (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

(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 (PubChem CID 91484133) has the molecular formula C46H72N2O27 and a molecular weight of 1085.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91484133
Molecular FormulaC46H72N2O27
Molecular Weight1085.07 g/mol
Exact Mass1084.43
IUPAC Name(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
SMILESCOC(=O)CCCCCCCCO[C@@H]1OC(CO)[C@@H](OC2OC[C@@H](O)C(O)C2O)C(OC2OC(CO)[C@H](O)C(O[C@]3(C(=O)O)CC(O)[C@@H](NC(C)=O)C(C(O)C(O)CO)O3)C2O)C1NC(=O)c1ccc(O)c(OC)c1
InChIInChI=1S/C46H72N2O27/c1-20(52)47-30-23(54)15-46(45(64)65,74-38(30)33(59)24(55)16-49)75-40-34(60)27(17-50)70-44(36(40)62)73-39-31(48-41(63)21-11-12-22(53)26(14-21)66-2)42(68-13-9-7-5-4-6-8-10-29(57)67-3)71-28(18-51)37(39)72-43-35(61)32(58)25(56)19-69-43/h11-12,14,23-25,27-28,30-40,42-44,49-51,53-56,58-62H,4-10,13,15-19H2,1-3H3,(H,47,52)(H,48,63)(H,64,65)/t23?,24?,25-,27?,28?,30-,31?,32?,33?,34+,35?,36?,37-,38?,39?,40?,42-,43?,44?,46+/m1/s1
InChIKeyWLYFKRGVMMCBOW-WAMVFJHHSA-N
XLogP-5.68
TPSA447.63 Ų
H-Bond Donors15
H-Bond Acceptors26
Rotatable Bonds26
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.07
LogP ≤ 5-5.68
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-(ethylsulfanylcarbonylamino)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-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 90717713
(2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-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 91169150
(2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-[(3,5-dihydroxybenzoyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 90736731
(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
(2S,5R)-5-acetamido-2-[(3R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,6R)-2-(hydroxymethyl)-5-[(2-hydroxy-5-methylbenzoyl)amino]-6-(9-methoxy-9-oxononoxy)-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 59939174
(2S,5R)-5-acetamido-2-[(3R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,6R)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-5-(prop-2-enoxycarbonylamino)-4-[(2S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 59928186
(2S,5R)-5-acetamido-2-[(5R)-2-[(3R,6R)-5-[(5-fluoro-2-hydroxybenzoyl)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 59939198
(2S,5R)-5-acetamido-2-[(5S)-3,5-dihydroxy-2-[(3S,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2-hydroxy-5-methylbenzoyl)amino]-6-(9-methoxy-9-oxononoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 91178065
(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-[(5S)-3,5-dihydroxy-2-[(3S,6R)-4-hydroxy-5-[(2-hydroxybenzoyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 90864714
(2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-5-[(5-hydroxyquinoline-2-carbonyl)amino]-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 135484200
(2S,5R)-5-acetamido-2-[(5R)-3,5-dihydroxy-2-[(3R,6R)-3-hydroxy-2-(hydroxymethyl)-5-[(8-hydroxyquinoline-2-carbonyl)amino]-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 59939204

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(=O)CCCCCCCCO[C@@H]1OC(CO)[C@@H](OC2OC[C@@H](O)C(O)C2O)C(OC2OC(CO)[C@H](O)C(O[C@]3(C(=O)O)CC(O)[C@@H](NC(C)=O)C(C(O)C(O)CO)O3)C2O)C1NC(=O)c1ccc(O)c(OC)c1.
What is the InChIKey of (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?
The InChIKey is WLYFKRGVMMCBOW-WAMVFJHHSA-N. The full InChI is InChI=1S/C46H72N2O27/c1-20(52)47-30-23(54)15-46(45(64)65,74-38(30)33(59)24(55)16-49)75-40-34(60)27(17-50)70-44(36(40)62)73-39-31(48-41(63)21-11-12-22(53)26(14-21)66-2)42(68-13-9-7-5-4-6-8-10-29(57)67-3)71-28(18-51)37(39)72-43-35(61)32(58)25(56)19-69-43/h11-12,14,23-25,27-28,30-40,42-44,49-51,53-56,58-62H,4-10,13,15-19H2,1-3H3,(H,47,52)(H,48,63)(H,64,65)/t23?,24?,25-,27?,28?,30-,31?,32?,33?,34+,35?,36?,37-,38?,39?,40?,42-,43?,44?,46+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1085.07 g/mol, XLogP of -5.68, 26 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91484133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).