(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

C40H62N2O22 — CID 90864714

About (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

(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 (PubChem CID 90864714) has the molecular formula C40H62N2O22 and a molecular weight of 922.93 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 90864714
• Molecular Formula: C40H62N2O22
• Molecular Weight: 922.93 g/mol
• Exact Mass: 922.38
• IUPAC Name: (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
• 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)C1NC(=O)c1ccccc1O
• InChI: InChI=1S/C40H62N2O22/c1-19(46)41-27-22(48)15-40(39(56)57,63-34(27)29(51)23(49)16-43)64-35-30(52)24(17-44)60-38(32(35)54)62-33-25(18-45)61-37(59-14-10-6-4-3-5-7-13-26(50)58-2)28(31(33)53)42-36(55)20-11-8-9-12-21(20)47/h8-9,11-12,22-25,27-35,37-38,43-45,47-49,51-54H,3-7,10,13-18H2,1-2H3,(H,41,46)(H,42,55)(H,56,57)/t22?,23?,24?,25?,27-,28?,29?,30+,31?,32?,33-,34?,35?,37-,38?,40+/m1/s1
• InChIKey: QZGIBIIVSBTPCQ-QSHXIRKHSA-N
• XLogP: -4.15
• TPSA: 379.48 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.93
LogP ≤ 5	-4.15
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

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)-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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 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)C1NC(=O)c1ccccc1O.

What is the InChIKey of (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?

The InChIKey is QZGIBIIVSBTPCQ-QSHXIRKHSA-N. The full InChI is InChI=1S/C40H62N2O22/c1-19(46)41-27-22(48)15-40(39(56)57,63-34(27)29(51)23(49)16-43)64-35-30(52)24(17-44)60-38(32(35)54)62-33-25(18-45)61-37(59-14-10-6-4-3-5-7-13-26(50)58-2)28(31(33)53)42-36(55)20-11-8-9-12-21(20)47/h8-9,11-12,22-25,27-35,37-38,43-45,47-49,51-54H,3-7,10,13-18H2,1-2H3,(H,41,46)(H,42,55)(H,56,57)/t22?,23?,24?,25?,27-,28?,29?,30+,31?,32?,33-,34?,35?,37-,38?,40+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 922.93 g/mol, XLogP of -4.15, 23 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 90864714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).