(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxy-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

C43H66N2O25 — CID 10819925

About (2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxy-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxy-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 10819925) has the molecular formula C43H66N2O25 and a molecular weight of 1010.99 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxy-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxy-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 10819925
• Molecular Formula: C43H66N2O25
• Molecular Weight: 1010.99 g/mol
• Exact Mass: 1010.40
• IUPAC Name: (2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxy-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: COc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](OCCCCCCCCO[C@@H]4O[C@H](C(=O)O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C43H66N2O25/c1-18(48)44-24-28(52)26(50)22(16-46)65-40(24)67-34-29(53)31(55)42(69-36(34)38(57)58)63-15-9-7-5-4-6-8-14-62-33-25(45-19(2)49)41(66-23(17-47)27(33)51)68-35-30(54)32(56)43(70-37(35)39(59)60)64-21-12-10-20(61-3)11-13-21/h10-13,22-37,40-43,46-47,50-56H,4-9,14-17H2,1-3H3,(H,44,48)(H,45,49)(H,57,58)(H,59,60)/t22-,23-,24-,25-,26+,27+,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,40+,41+,42-,43-/m1/s1
• InChIKey: VHVRHKNTQCMSRS-AJEPSNCRSA-N
• XLogP: -4.82
• TPSA: 407.17 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.99
LogP ≤ 5	-4.82
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxy-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxy-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (CID 10819925) is (2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxy-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxy-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxy-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is COc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](OCCCCCCCCO[C@@H]4O[C@H](C(=O)O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)cc1.

What is the InChIKey of (2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxy-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is VHVRHKNTQCMSRS-AJEPSNCRSA-N. The full InChI is InChI=1S/C43H66N2O25/c1-18(48)44-24-28(52)26(50)22(16-46)65-40(24)67-34-29(53)31(55)42(69-36(34)38(57)58)63-15-9-7-5-4-6-8-14-62-33-25(45-19(2)49)41(66-23(17-47)27(33)51)68-35-30(54)32(56)43(70-37(35)39(59)60)64-21-12-10-20(61-3)11-13-21/h10-13,22-37,40-43,46-47,50-56H,4-9,14-17H2,1-3H3,(H,44,48)(H,45,49)(H,57,58)(H,59,60)/t22-,23-,24-,25-,26+,27+,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,40+,41+,42-,43-/m1/s1.

What are the key properties of (2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxy-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxy-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 1010.99 g/mol, XLogP of -4.82, 24 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxy-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 10819925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).