(2S,3S,4R,5S,6R)-5-acetamido-6-[(2S,3S,4S,5R,6S)-3-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3-acetyloxy-4-methoxyoxane-2-carboxylic acid

C28H45N3O16 — CID 122404185

About (2S,3S,4R,5S,6R)-5-acetamido-6-[(2S,3S,4S,5R,6S)-3-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3-acetyloxy-4-methoxyoxane-2-carboxylic acid

(2S,3S,4R,5S,6R)-5-acetamido-6-[(2S,3S,4S,5R,6S)-3-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3-acetyloxy-4-methoxyoxane-2-carboxylic acid (PubChem CID 122404185) has the molecular formula C28H45N3O16 and a molecular weight of 679.67 g/mol. Its IUPAC name is (2S,3S,4R,5S,6R)-5-acetamido-6-[(2S,3S,4S,5R,6S)-3-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3-acetyloxy-4-methoxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5S,6R)-5-acetamido-6-[(2S,3S,4S,5R,6S)-3-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3-acetyloxy-4-methoxyoxane-2-carboxylic acid
• PubChem CID: 122404185
• Molecular Formula: C28H45N3O16
• Molecular Weight: 679.67 g/mol
• Exact Mass: 679.28
• IUPAC Name: (2S,3S,4R,5S,6R)-5-acetamido-6-[(2S,3S,4S,5R,6S)-3-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3-acetyloxy-4-methoxyoxane-2-carboxylic acid
• SMILES: CO[C@H]1O[C@H](C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](OC(C)=O)[C@H](OC)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@H]1NC(C)=O
• InChI: InChI=1S/C28H45N3O16/c1-9-18(36)20(15(29-11(3)32)26(41-8)42-9)45-27-16(30-12(4)33)21(19(37)10(2)43-27)46-28-17(31-13(5)34)22(40-7)23(44-14(6)35)24(47-28)25(38)39/h9-10,15-24,26-28,36-37H,1-8H3,(H,29,32)(H,30,33)(H,31,34)(H,38,39)/t9-,10+,15-,16+,17+,18+,19-,20-,21+,22-,23+,24+,26+,27+,28-/m1/s1
• InChIKey: CXEBBVBBPZQOSR-IOPRMCIVSA-N
• XLogP: -3.12
• TPSA: 255.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	679.67
LogP ≤ 5	-3.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6R)-5-acetamido-6-[(2S,3S,4S,5R,6S)-3-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3-acetyloxy-4-methoxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,5S,6R)-5-acetamido-6-[(2S,3S,4S,5R,6S)-3-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3-acetyloxy-4-methoxyoxane-2-carboxylic acid (CID 122404185) is (2S,3S,4R,5S,6R)-5-acetamido-6-[(2S,3S,4S,5R,6S)-3-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3-acetyloxy-4-methoxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,5S,6R)-5-acetamido-6-[(2S,3S,4S,5R,6S)-3-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3-acetyloxy-4-methoxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4R,5S,6R)-5-acetamido-6-[(2S,3S,4S,5R,6S)-3-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3-acetyloxy-4-methoxyoxane-2-carboxylic acid is CO[C@H]1O[C@H](C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](OC(C)=O)[C@H](OC)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@H]1NC(C)=O.

What is the InChIKey of (2S,3S,4R,5S,6R)-5-acetamido-6-[(2S,3S,4S,5R,6S)-3-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3-acetyloxy-4-methoxyoxane-2-carboxylic acid?

The InChIKey is CXEBBVBBPZQOSR-IOPRMCIVSA-N. The full InChI is InChI=1S/C28H45N3O16/c1-9-18(36)20(15(29-11(3)32)26(41-8)42-9)45-27-16(30-12(4)33)21(19(37)10(2)43-27)46-28-17(31-13(5)34)22(40-7)23(44-14(6)35)24(47-28)25(38)39/h9-10,15-24,26-28,36-37H,1-8H3,(H,29,32)(H,30,33)(H,31,34)(H,38,39)/t9-,10+,15-,16+,17+,18+,19-,20-,21+,22-,23+,24+,26+,27+,28-/m1/s1.

What are the key properties of (2S,3S,4R,5S,6R)-5-acetamido-6-[(2S,3S,4S,5R,6S)-3-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3-acetyloxy-4-methoxyoxane-2-carboxylic acid?

(2S,3S,4R,5S,6R)-5-acetamido-6-[(2S,3S,4S,5R,6S)-3-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3-acetyloxy-4-methoxyoxane-2-carboxylic acid has a molecular weight of 679.67 g/mol, XLogP of -3.12, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5S,6R)-5-acetamido-6-[(2S,3S,4S,5R,6S)-3-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3-acetyloxy-4-methoxyoxane-2-carboxylic acid is sourced from PubChem (CID 122404185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).