(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

C46H72N2O27 — CID 90736731

About (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

(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 (PubChem CID 90736731) has the molecular formula C46H72N2O27 and a molecular weight of 1085.07 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 90736731
• Molecular Formula: C46H72N2O27
• Molecular Weight: 1085.07 g/mol
• Exact Mass: 1084.43
• IUPAC Name: (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
• SMILES: COC(=O)CCCCCCCCO[C@@H]1OC(CO)[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(O[C@@H]2OC(C)[C@@H](O)C(O)C2O)C1NC(=O)c1cc(O)cc(O)c1
• InChI: InChI=1S/C46H72N2O27/c1-19-31(58)34(61)35(62)43(69-19)73-39-30(48-41(64)21-12-22(53)14-23(54)13-21)42(68-11-9-7-5-4-6-8-10-28(57)67-3)71-27(18-51)37(39)72-44-36(63)40(33(60)26(17-50)70-44)75-46(45(65)66)15-24(55)29(47-20(2)52)38(74-46)32(59)25(56)16-49/h12-14,19,24-27,29-40,42-44,49-51,53-56,58-63H,4-11,15-18H2,1-3H3,(H,47,52)(H,48,64)(H,65,66)/t19?,24?,25?,26?,27?,29-,30?,31-,32?,33+,34?,35?,36?,37-,38?,39?,40?,42-,43+,44?,46+/m1/s1
• InChIKey: HMGNHYZVEAVTQY-GLCJPHGUSA-N
• XLogP: -5.59
• TPSA: 458.63 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.07
LogP ≤ 5	-5.59
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COC(=O)CCCCCCCCO[C@@H]1OC(CO)[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(O[C@@H]2OC(C)[C@@H](O)C(O)C2O)C1NC(=O)c1cc(O)cc(O)c1.

What is the InChIKey of (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?

The InChIKey is HMGNHYZVEAVTQY-GLCJPHGUSA-N. The full InChI is InChI=1S/C46H72N2O27/c1-19-31(58)34(61)35(62)43(69-19)73-39-30(48-41(64)21-12-22(53)14-23(54)13-21)42(68-11-9-7-5-4-6-8-10-28(57)67-3)71-27(18-51)37(39)72-44-36(63)40(33(60)26(17-50)70-44)75-46(45(65)66)15-24(55)29(47-20(2)52)38(74-46)32(59)25(56)16-49/h12-14,19,24-27,29-40,42-44,49-51,53-56,58-63H,4-11,15-18H2,1-3H3,(H,47,52)(H,48,64)(H,65,66)/t19?,24?,25?,26?,27?,29-,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)-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?

(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 has a molecular weight of 1085.07 g/mol, XLogP of -5.59, 25 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 90736731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).