(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

C41H64N2O22 — CID 91178065

About (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

(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 (PubChem CID 91178065) has the molecular formula C41H64N2O22 and a molecular weight of 936.95 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 91178065
• Molecular Formula: C41H64N2O22
• Molecular Weight: 936.95 g/mol
• Exact Mass: 936.40
• IUPAC Name: (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
• 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)c1cc(C)ccc1O
• InChI: InChI=1S/C41H64N2O22/c1-19-11-12-22(48)21(14-19)37(56)43-29-32(54)34(26(18-46)62-38(29)60-13-9-7-5-4-6-8-10-27(51)59-3)63-39-33(55)36(31(53)25(17-45)61-39)65-41(40(57)58)15-23(49)28(42-20(2)47)35(64-41)30(52)24(50)16-44/h11-12,14,23-26,28-36,38-39,44-46,48-50,52-55H,4-10,13,15-18H2,1-3H3,(H,42,47)(H,43,56)(H,57,58)/t23?,24?,25?,26?,28-,29?,30?,31+,32?,33?,34-,35?,36?,38-,39?,41+/m1/s1
• InChIKey: CQWUWSBKQSAXCV-HUNODLNUSA-N
• XLogP: -3.84
• TPSA: 379.48 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.95
LogP ≤ 5	-3.84
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-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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 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)c1cc(C)ccc1O.

What is the InChIKey of (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?

The InChIKey is CQWUWSBKQSAXCV-HUNODLNUSA-N. The full InChI is InChI=1S/C41H64N2O22/c1-19-11-12-22(48)21(14-19)37(56)43-29-32(54)34(26(18-46)62-38(29)60-13-9-7-5-4-6-8-10-27(51)59-3)63-39-33(55)36(31(53)25(17-45)61-39)65-41(40(57)58)15-23(49)28(42-20(2)47)35(64-41)30(52)24(50)16-44/h11-12,14,23-26,28-36,38-39,44-46,48-50,52-55H,4-10,13,15-18H2,1-3H3,(H,42,47)(H,43,56)(H,57,58)/t23?,24?,25?,26?,28-,29?,30?,31+,32?,33?,34-,35?,36?,38-,39?,41+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 936.95 g/mol, XLogP of -3.84, 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-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 is sourced from PubChem (CID 91178065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).