(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

C42H70N2O26 — CID 59928186

IUPAC(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
SMILESC=CCOC(=O)NC1C(O[C@@H]2OC[C@H](O)C(O)C2O)[C@@H](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)C(CO)O[C@H]1OCCCCCCCCC(=O)OC
InChIInChI=1S/C42H70N2O26/c1-4-12-63-41(60)44-27-35(68-38-31(56)28(53)22(51)18-64-38)33(24(17-47)66-37(27)62-13-10-8-6-5-7-9-11-25(52)61-3)67-39-32(57)36(30(55)23(16-46)65-39)70-42(40(58)59)14-20(49)26(43-19(2)48)34(69-42)29(54)21(50)15-45/h4,20-24,26-39,45-47,49-51,53-57H,1,5-18H2,2-3H3,(H,43,48)(H,44,60)(H,58,59)/t20?,21?,22-,23?,24?,26+,27?,28?,29?,30+,31?,32?,33-,34?,35?,36?,37+,38-,39?,42-/m0/s1
InChIKeyNMMXRUHGAUOGBG-AREYHKQESA-N
MW1019.01 g/mol
LogP-5.91
Rot. Bonds26

About (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

(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 (PubChem CID 59928186) has the molecular formula C42H70N2O26 and a molecular weight of 1019.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59928186
Molecular FormulaC42H70N2O26
Molecular Weight1019.01 g/mol
Exact Mass1018.42
IUPAC Name(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
SMILESC=CCOC(=O)NC1C(O[C@@H]2OC[C@H](O)C(O)C2O)[C@@H](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)C(CO)O[C@H]1OCCCCCCCCC(=O)OC
InChIInChI=1S/C42H70N2O26/c1-4-12-63-41(60)44-27-35(68-38-31(56)28(53)22(51)18-64-38)33(24(17-47)66-37(27)62-13-10-8-6-5-7-9-11-25(52)61-3)67-39-32(57)36(30(55)23(16-46)65-39)70-42(40(58)59)14-20(49)26(43-19(2)48)34(69-42)29(54)21(50)15-45/h4,20-24,26-39,45-47,49-51,53-57H,1,5-18H2,2-3H3,(H,43,48)(H,44,60)(H,58,59)/t20?,21?,22-,23?,24?,26+,27?,28?,29?,30+,31?,32?,33-,34?,35?,36?,37+,38-,39?,42-/m0/s1
InChIKeyNMMXRUHGAUOGBG-AREYHKQESA-N
XLogP-5.91
TPSA427.40 Ų
H-Bond Donors14
H-Bond Acceptors25
Rotatable Bonds26
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.01
LogP ≤ 5-5.91
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze (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 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)-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
(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-[(4R)-5-acetamido-3-[(2S,5S)-3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 90927067
(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-undec-10-enoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 24853552
(2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-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-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 100924211
(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,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-(3-aminopropoxy)-2-(hydroxymethyl)-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-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 25159132
(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-[(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-[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCOC(=O)NC1C(O[C@@H]2OC[C@H](O)C(O)C2O)[C@@H](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)C(CO)O[C@H]1OCCCCCCCCC(=O)OC.
What is the InChIKey of (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?
The InChIKey is NMMXRUHGAUOGBG-AREYHKQESA-N. The full InChI is InChI=1S/C42H70N2O26/c1-4-12-63-41(60)44-27-35(68-38-31(56)28(53)22(51)18-64-38)33(24(17-47)66-37(27)62-13-10-8-6-5-7-9-11-25(52)61-3)67-39-32(57)36(30(55)23(16-46)65-39)70-42(40(58)59)14-20(49)26(43-19(2)48)34(69-42)29(54)21(50)15-45/h4,20-24,26-39,45-47,49-51,53-57H,1,5-18H2,2-3H3,(H,43,48)(H,44,60)(H,58,59)/t20?,21?,22-,23?,24?,26+,27?,28?,29?,30+,31?,32?,33-,34?,35?,36?,37+,38-,39?,42-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1019.01 g/mol, XLogP of -5.91, 26 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59928186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).