(2S,3R,4R,5R,6S)-3-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-2-[2-[2-[(2S,3R,4S,5R,6S)-4-[(2S,3R,4R,5R,6S)-5-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-6-carboxy-3,5-dihydroxyoxan-2-yl]oxyethyldisulfanyl]ethoxy]-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

C44H70N4O32S2 — CID 134160283

About (2S,3R,4R,5R,6S)-3-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-2-[2-[2-[(2S,3R,4S,5R,6S)-4-[(2S,3R,4R,5R,6S)-5-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-6-carboxy-3,5-dihydroxyoxan-2-yl]oxyethyldisulfanyl]ethoxy]-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

(2S,3R,4R,5R,6S)-3-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-2-[2-[2-[(2S,3R,4S,5R,6S)-4-[(2S,3R,4R,5R,6S)-5-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-6-carboxy-3,5-dihydroxyoxan-2-yl]oxyethyldisulfanyl]ethoxy]-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 134160283) has the molecular formula C44H70N4O32S2 and a molecular weight of 1231.17 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-3-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-2-[2-[2-[(2S,3R,4S,5R,6S)-4-[(2S,3R,4R,5R,6S)-5-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-6-carboxy-3,5-dihydroxyoxan-2-yl]oxyethyldisulfanyl]ethoxy]-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6S)-3-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-2-[2-[2-[(2S,3R,4S,5R,6S)-4-[(2S,3R,4R,5R,6S)-5-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-6-carboxy-3,5-dihydroxyoxan-2-yl]oxyethyldisulfanyl]ethoxy]-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 134160283
• Molecular Formula: C44H70N4O32S2
• Molecular Weight: 1231.17 g/mol
• Exact Mass: 1230.34
• IUPAC Name: (2S,3R,4R,5R,6S)-3-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-2-[2-[2-[(2S,3R,4S,5R,6S)-4-[(2S,3R,4R,5R,6S)-5-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-6-carboxy-3,5-dihydroxyoxan-2-yl]oxyethyldisulfanyl]ethoxy]-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@@H](O)[C@@H](C(=O)O)O[C@H](OCCSSCCO[C@H]4O[C@H](C(=O)O)[C@H](O)[C@H](O[C@H]5O[C@H](C(=O)O)[C@H](O[C@H]6O[C@H](C)[C@H](N)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5O)[C@H]4O)[C@@H]3O)O[C@@H]2C(=O)O)O[C@H](C)[C@H](N)[C@@H]1O
• InChI: InChI=1S/C44H70N4O32S2/c1-9-13(45)17(51)15(47-11(3)49)39(71-9)75-29-19(53)21(55)43(79-33(29)37(65)66)73-27-23(57)31(35(61)62)77-41(25(27)59)69-5-7-81-82-8-6-70-42-26(60)28(24(58)32(78-42)36(63)64)74-44-22(56)20(54)30(34(80-44)38(67)68)76-40-16(48-12(4)50)18(52)14(46)10(2)72-40/h9-10,13-34,39-44,51-60H,5-8,45-46H2,1-4H3,(H,47,49)(H,48,50)(H,61,62)(H,63,64)(H,65,66)(H,67,68)/t9-,10-,13+,14+,15-,16-,17+,18+,19-,20-,21-,22-,23-,24-,25-,26-,27+,28+,29-,30-,31+,32+,33+,34+,39-,40-,41+,42+,43+,44+/m1/s1
• InChIKey: ANBXMTSTABUBTI-ZUOYIZBXSA-N
• XLogP: -10.06
• TPSA: 572.50 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 32
• Rotatable Bonds: 23
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1231.17
LogP ≤ 5	-10.06
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6S)-3-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-2-[2-[2-[(2S,3R,4S,5R,6S)-4-[(2S,3R,4R,5R,6S)-5-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-6-carboxy-3,5-dihydroxyoxan-2-yl]oxyethyldisulfanyl]ethoxy]-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3R,4R,5R,6S)-3-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-2-[2-[2-[(2S,3R,4S,5R,6S)-4-[(2S,3R,4R,5R,6S)-5-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-6-carboxy-3,5-dihydroxyoxan-2-yl]oxyethyldisulfanyl]ethoxy]-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (CID 134160283) is (2S,3R,4R,5R,6S)-3-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-2-[2-[2-[(2S,3R,4S,5R,6S)-4-[(2S,3R,4R,5R,6S)-5-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-6-carboxy-3,5-dihydroxyoxan-2-yl]oxyethyldisulfanyl]ethoxy]-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3R,4R,5R,6S)-3-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-2-[2-[2-[(2S,3R,4S,5R,6S)-4-[(2S,3R,4R,5R,6S)-5-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-6-carboxy-3,5-dihydroxyoxan-2-yl]oxyethyldisulfanyl]ethoxy]-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3R,4R,5R,6S)-3-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-2-[2-[2-[(2S,3R,4S,5R,6S)-4-[(2S,3R,4R,5R,6S)-5-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-6-carboxy-3,5-dihydroxyoxan-2-yl]oxyethyldisulfanyl]ethoxy]-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is CC(=O)N[C@H]1[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@@H](O)[C@@H](C(=O)O)O[C@H](OCCSSCCO[C@H]4O[C@H](C(=O)O)[C@H](O)[C@H](O[C@H]5O[C@H](C(=O)O)[C@H](O[C@H]6O[C@H](C)[C@H](N)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5O)[C@H]4O)[C@@H]3O)O[C@@H]2C(=O)O)O[C@H](C)[C@H](N)[C@@H]1O.

What is the InChIKey of (2S,3R,4R,5R,6S)-3-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-2-[2-[2-[(2S,3R,4S,5R,6S)-4-[(2S,3R,4R,5R,6S)-5-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-6-carboxy-3,5-dihydroxyoxan-2-yl]oxyethyldisulfanyl]ethoxy]-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is ANBXMTSTABUBTI-ZUOYIZBXSA-N. The full InChI is InChI=1S/C44H70N4O32S2/c1-9-13(45)17(51)15(47-11(3)49)39(71-9)75-29-19(53)21(55)43(79-33(29)37(65)66)73-27-23(57)31(35(61)62)77-41(25(27)59)69-5-7-81-82-8-6-70-42-26(60)28(24(58)32(78-42)36(63)64)74-44-22(56)20(54)30(34(80-44)38(67)68)76-40-16(48-12(4)50)18(52)14(46)10(2)72-40/h9-10,13-34,39-44,51-60H,5-8,45-46H2,1-4H3,(H,47,49)(H,48,50)(H,61,62)(H,63,64)(H,65,66)(H,67,68)/t9-,10-,13+,14+,15-,16-,17+,18+,19-,20-,21-,22-,23-,24-,25-,26-,27+,28+,29-,30-,31+,32+,33+,34+,39-,40-,41+,42+,43+,44+/m1/s1.

What are the key properties of (2S,3R,4R,5R,6S)-3-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-2-[2-[2-[(2S,3R,4S,5R,6S)-4-[(2S,3R,4R,5R,6S)-5-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-6-carboxy-3,5-dihydroxyoxan-2-yl]oxyethyldisulfanyl]ethoxy]-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

(2S,3R,4R,5R,6S)-3-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-2-[2-[2-[(2S,3R,4S,5R,6S)-4-[(2S,3R,4R,5R,6S)-5-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-6-carboxy-3,5-dihydroxyoxan-2-yl]oxyethyldisulfanyl]ethoxy]-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 1231.17 g/mol, XLogP of -10.06, 23 rotatable bonds, 18 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6S)-3-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-2-[2-[2-[(2S,3R,4S,5R,6S)-4-[(2S,3R,4R,5R,6S)-5-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-6-carboxy-3,5-dihydroxyoxan-2-yl]oxyethyldisulfanyl]ethoxy]-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 134160283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).