(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

C47H74N2O26 — CID 59939174

About (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

(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 (PubChem CID 59939174) has the molecular formula C47H74N2O26 and a molecular weight of 1083.10 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 59939174
• Molecular Formula: C47H74N2O26
• Molecular Weight: 1083.10 g/mol
• Exact Mass: 1082.45
• IUPAC Name: (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
• 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(C)ccc1O
• InChI: InChI=1S/C47H74N2O26/c1-20-12-13-24(54)23(15-20)42(64)49-31-40(73-44-36(62)35(61)32(58)21(2)69-44)38(28(19-52)71-43(31)68-14-10-8-6-5-7-9-11-29(57)67-4)72-45-37(63)41(34(60)27(18-51)70-45)75-47(46(65)66)16-25(55)30(48-22(3)53)39(74-47)33(59)26(56)17-50/h12-13,15,21,25-28,30-41,43-45,50-52,54-56,58-63H,5-11,14,16-19H2,1-4H3,(H,48,53)(H,49,64)(H,65,66)/t21?,25?,26?,27?,28?,30-,31?,32+,33?,34-,35?,36?,37?,38+,39?,40?,41?,43-,44+,45?,47+/m1/s1
• InChIKey: YTMIWBNSYWTGDQ-YLBLCMERSA-N
• XLogP: -4.99
• TPSA: 438.40 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.10
LogP ≤ 5	-4.99
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	25

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-[(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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 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(C)ccc1O.

What is the InChIKey of (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?

The InChIKey is YTMIWBNSYWTGDQ-YLBLCMERSA-N. The full InChI is InChI=1S/C47H74N2O26/c1-20-12-13-24(54)23(15-20)42(64)49-31-40(73-44-36(62)35(61)32(58)21(2)69-44)38(28(19-52)71-43(31)68-14-10-8-6-5-7-9-11-29(57)67-4)72-45-37(63)41(34(60)27(18-51)70-45)75-47(46(65)66)16-25(55)30(48-22(3)53)39(74-47)33(59)26(56)17-50/h12-13,15,21,25-28,30-41,43-45,50-52,54-56,58-63H,5-11,14,16-19H2,1-4H3,(H,48,53)(H,49,64)(H,65,66)/t21?,25?,26?,27?,28?,30-,31?,32+,33?,34-,35?,36?,37?,38+,39?,40?,41?,43-,44+,45?,47+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 1083.10 g/mol, XLogP of -4.99, 25 rotatable bonds, 15 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)-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 is sourced from PubChem (CID 59939174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).