(2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-6-carboxy-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-(5-phenylpentoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxane-2-carboxylic acid

C67H101N5O68S8 — CID 51000497

About (2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-6-carboxy-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-(5-phenylpentoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxane-2-carboxylic acid

(2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-6-carboxy-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-(5-phenylpentoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxane-2-carboxylic acid (PubChem CID 51000497) has the molecular formula C67H101N5O68S8 and a molecular weight of 2321.05 g/mol. Its IUPAC name is (2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-6-carboxy-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-(5-phenylpentoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-6-carboxy-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-(5-phenylpentoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxane-2-carboxylic acid
• PubChem CID: 51000497
• Molecular Formula: C67H101N5O68S8
• Molecular Weight: 2321.05 g/mol
• Exact Mass: 2319.24
• IUPAC Name: (2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-6-carboxy-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-(5-phenylpentoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H](OCCCCCc2ccccc2)O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]4O[C@@H](C(=O)O)[C@@H](O[C@H]5O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]6O[C@@H](C(=O)O)[C@@H](O[C@H]7O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]8O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]8OS(=O)(=O)O)[C@H](O)[C@H]7NC(C)=O)[C@H](O)[C@H]6OS(=O)(=O)O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4OS(=O)(=O)O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NS(=O)(=O)O)[C@@H]1O
• InChI: InChI=1S/C67H101N5O68S8/c1-19(73)68-28-33(77)42(24(15-119-142(97,98)99)123-60(28)118-14-10-6-9-13-23-11-7-5-8-12-23)127-64-32(72-141(94,95)96)37(81)46(53(135-64)57(88)89)131-61-29(69-20(2)74)34(78)44(26(124-61)17-121-144(103,104)105)129-66-51(139-147(112,113)114)41(85)48(55(136-66)59(92)93)133-63-31(71-22(4)76)36(80)45(27(126-63)18-122-145(106,107)108)130-67-52(140-148(115,116)117)40(84)47(54(137-67)58(90)91)132-62-30(70-21(3)75)35(79)43(25(125-62)16-120-143(100,101)102)128-65-50(138-146(109,110)111)39(83)38(82)49(134-65)56(86)87/h5,7-8,11-12,24-55,60-67,72,77-85H,6,9-10,13-18H2,1-4H3,(H,68,73)(H,69,74)(H,70,75)(H,71,76)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)(H,103,104,105)(H,106,107,108)(H,109,110,111)(H,112,113,114)(H,115,116,117)/t24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+,49-,50-,51-,52-,53-,54-,55-,60-,61-,62-,63-,64-,65-,66-,67-/m1/s1
• InChIKey: QSTZHKLYMAECIN-NRUWSFOVSA-N
• XLogP: -15.88
• TPSA: 1106.95 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 56
• Rotatable Bonds: 49
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2321.05
LogP ≤ 5	-15.88
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-6-carboxy-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-(5-phenylpentoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxane-2-carboxylic acid?

The IUPAC name of (2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-6-carboxy-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-(5-phenylpentoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxane-2-carboxylic acid (CID 51000497) is (2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-6-carboxy-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-(5-phenylpentoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxane-2-carboxylic acid.

What is the SMILES notation for (2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-6-carboxy-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-(5-phenylpentoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxane-2-carboxylic acid?

The canonical SMILES for (2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-6-carboxy-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-(5-phenylpentoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H](OCCCCCc2ccccc2)O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]4O[C@@H](C(=O)O)[C@@H](O[C@H]5O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]6O[C@@H](C(=O)O)[C@@H](O[C@H]7O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]8O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]8OS(=O)(=O)O)[C@H](O)[C@H]7NC(C)=O)[C@H](O)[C@H]6OS(=O)(=O)O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4OS(=O)(=O)O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NS(=O)(=O)O)[C@@H]1O.

What is the InChIKey of (2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-6-carboxy-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-(5-phenylpentoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxane-2-carboxylic acid?

The InChIKey is QSTZHKLYMAECIN-NRUWSFOVSA-N. The full InChI is InChI=1S/C67H101N5O68S8/c1-19(73)68-28-33(77)42(24(15-119-142(97,98)99)123-60(28)118-14-10-6-9-13-23-11-7-5-8-12-23)127-64-32(72-141(94,95)96)37(81)46(53(135-64)57(88)89)131-61-29(69-20(2)74)34(78)44(26(124-61)17-121-144(103,104)105)129-66-51(139-147(112,113)114)41(85)48(55(136-66)59(92)93)133-63-31(71-22(4)76)36(80)45(27(126-63)18-122-145(106,107)108)130-67-52(140-148(115,116)117)40(84)47(54(137-67)58(90)91)132-62-30(70-21(3)75)35(79)43(25(125-62)16-120-143(100,101)102)128-65-50(138-146(109,110)111)39(83)38(82)49(134-65)56(86)87/h5,7-8,11-12,24-55,60-67,72,77-85H,6,9-10,13-18H2,1-4H3,(H,68,73)(H,69,74)(H,70,75)(H,71,76)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)(H,103,104,105)(H,106,107,108)(H,109,110,111)(H,112,113,114)(H,115,116,117)/t24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+,49-,50-,51-,52-,53-,54-,55-,60-,61-,62-,63-,64-,65-,66-,67-/m1/s1.

What are the key properties of (2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-6-carboxy-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-(5-phenylpentoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxane-2-carboxylic acid?

(2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-6-carboxy-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-(5-phenylpentoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxane-2-carboxylic acid has a molecular weight of 2321.05 g/mol, XLogP of -15.88, 49 rotatable bonds, 26 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-6-carboxy-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-(5-phenylpentoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxane-2-carboxylic acid is sourced from PubChem (CID 51000497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).