(2S,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid

C42H65N3O34 — CID 156618365

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

(2S,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid (PubChem CID 156618365) has the molecular formula C42H65N3O34 and a molecular weight of 1155.97 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 156618365
• Molecular Formula: C42H65N3O34
• Molecular Weight: 1155.97 g/mol
• Exact Mass: 1155.34
• IUPAC Name: (2S,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-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](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]6C(=O)O)[C@@H]5NC(C)=O)O[C@@H]4C(=O)O)[C@@H]3NC(C)=O)O[C@@H]2C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C42H65N3O34/c1-7(49)43-13-19(55)16(52)10(4-46)69-38(13)75-29-21(57)24(60)41(78-32(29)35(64)65)74-27-15(45-9(3)51)40(71-12(6-48)18(27)54)77-30-22(58)25(61)42(79-33(30)36(66)67)73-26-14(44-8(2)50)39(70-11(5-47)17(26)53)76-28-20(56)23(59)37(68)72-31(28)34(62)63/h10-33,37-42,46-48,52-61,68H,4-6H2,1-3H3,(H,43,49)(H,44,50)(H,45,51)(H,62,63)(H,64,65)(H,66,67)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,37+,38+,39+,40+,41+,42+/m1/s1
• InChIKey: XPUFUQLOOZFGID-HFBXWTBKSA-N
• XLogP: -13.39
• TPSA: 583.95 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 31
• Rotatable Bonds: 19
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.97
LogP ≤ 5	-13.39
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid (CID 156618365) is (2S,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid.

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

The canonical SMILES for (2S,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-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](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]6C(=O)O)[C@@H]5NC(C)=O)O[C@@H]4C(=O)O)[C@@H]3NC(C)=O)O[C@@H]2C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O.

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

The InChIKey is XPUFUQLOOZFGID-HFBXWTBKSA-N. The full InChI is InChI=1S/C42H65N3O34/c1-7(49)43-13-19(55)16(52)10(4-46)69-38(13)75-29-21(57)24(60)41(78-32(29)35(64)65)74-27-15(45-9(3)51)40(71-12(6-48)18(27)54)77-30-22(58)25(61)42(79-33(30)36(66)67)73-26-14(44-8(2)50)39(70-11(5-47)17(26)53)76-28-20(56)23(59)37(68)72-31(28)34(62)63/h10-33,37-42,46-48,52-61,68H,4-6H2,1-3H3,(H,43,49)(H,44,50)(H,45,51)(H,62,63)(H,64,65)(H,66,67)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,37+,38+,39+,40+,41+,42+/m1/s1.

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

(2S,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1155.97 g/mol, XLogP of -13.39, 19 rotatable bonds, 20 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 156618365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).