(2S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(1R,2R,3S,5R)-5-[4-[[7-[[(3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-5-ethylcyclohexanecarbonyl]amino]-4-oxoheptanoyl]amino]butanoyl]-3-ethyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;carbon dioxide

C74H123N3O28 — CID 158009056

About (2S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(1R,2R,3S,5R)-5-[4-[[7-[[(3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-5-ethylcyclohexanecarbonyl]amino]-4-oxoheptanoyl]amino]butanoyl]-3-ethyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;carbon dioxide

(2S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(1R,2R,3S,5R)-5-[4-[[7-[[(3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-5-ethylcyclohexanecarbonyl]amino]-4-oxoheptanoyl]amino]butanoyl]-3-ethyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;carbon dioxide (PubChem CID 158009056) has the molecular formula C74H123N3O28 and a molecular weight of 1502.79 g/mol. Its IUPAC name is (2S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(1R,2R,3S,5R)-5-[4-[[7-[[(3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-5-ethylcyclohexanecarbonyl]amino]-4-oxoheptanoyl]amino]butanoyl]-3-ethyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;carbon dioxide.

Molecular Properties

• Compound Name: (2S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(1R,2R,3S,5R)-5-[4-[[7-[[(3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-5-ethylcyclohexanecarbonyl]amino]-4-oxoheptanoyl]amino]butanoyl]-3-ethyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;carbon dioxide
• PubChem CID: 158009056
• Molecular Formula: C74H123N3O28
• Molecular Weight: 1502.79 g/mol
• Exact Mass: 1501.83
• IUPAC Name: (2S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(1R,2R,3S,5R)-5-[4-[[7-[[(3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-5-ethylcyclohexanecarbonyl]amino]-4-oxoheptanoyl]amino]butanoyl]-3-ethyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;carbon dioxide
• SMILES: CC[C@H]1CC(C(=O)NCCCC(=O)CCC(=O)NCCCC(=O)[C@@H]2C[C@H](CC)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC4CCCCC4)C(=O)O)[C@H]3NC(C)=O)C2)C[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCCC3CCCCC3)[C@H]2C)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](C)[C@@H](O)[C@@H]1O.O=C=O
• InChI: InChI=1S/C73H123N3O26.CO2/c1-8-44-31-46(33-50(65(44)102-73-63(89)61(87)58(84)40(6)95-73)98-71-56(76-41(7)79)67(60(86)54(36-78)100-71)96-52(69(91)92)30-43-20-14-11-15-21-43)49(81)23-17-27-74-55(82)25-24-48(80)22-16-28-75-68(90)47-32-45(9-2)66(101-72-62(88)57(83)37(3)39(5)94-72)51(34-47)97-70-38(4)64(59(85)53(35-77)99-70)93-29-26-42-18-12-10-13-19-42;2-1-3/h37-40,42-47,50-54,56-67,70-73,77-78,83-89H,8-36H2,1-7H3,(H,74,82)(H,75,90)(H,76,79)(H,91,92);/t37-,38-,39+,40+,44+,45+,46-,47?,50-,51-,52+,53-,54-,56-,57-,58-,59+,60+,61-,62+,63+,64-,65-,66-,67-,70-,71-,72+,73+;/m1./s1
• InChIKey: FEQRQVNSZAORAE-ONXQVQKESA-N
• XLogP: 1.92
• TPSA: 467.25 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 27
• Rotatable Bonds: 35
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1502.79
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(1R,2R,3S,5R)-5-[4-[[7-[[(3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-5-ethylcyclohexanecarbonyl]amino]-4-oxoheptanoyl]amino]butanoyl]-3-ethyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;carbon dioxide?

The IUPAC name of (2S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(1R,2R,3S,5R)-5-[4-[[7-[[(3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-5-ethylcyclohexanecarbonyl]amino]-4-oxoheptanoyl]amino]butanoyl]-3-ethyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;carbon dioxide (CID 158009056) is (2S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(1R,2R,3S,5R)-5-[4-[[7-[[(3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-5-ethylcyclohexanecarbonyl]amino]-4-oxoheptanoyl]amino]butanoyl]-3-ethyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;carbon dioxide.

What is the SMILES notation for (2S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(1R,2R,3S,5R)-5-[4-[[7-[[(3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-5-ethylcyclohexanecarbonyl]amino]-4-oxoheptanoyl]amino]butanoyl]-3-ethyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;carbon dioxide?

The canonical SMILES for (2S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(1R,2R,3S,5R)-5-[4-[[7-[[(3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-5-ethylcyclohexanecarbonyl]amino]-4-oxoheptanoyl]amino]butanoyl]-3-ethyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;carbon dioxide is CC[C@H]1CC(C(=O)NCCCC(=O)CCC(=O)NCCCC(=O)[C@@H]2C[C@H](CC)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC4CCCCC4)C(=O)O)[C@H]3NC(C)=O)C2)C[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCCC3CCCCC3)[C@H]2C)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](C)[C@@H](O)[C@@H]1O.O=C=O.

What is the InChIKey of (2S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(1R,2R,3S,5R)-5-[4-[[7-[[(3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-5-ethylcyclohexanecarbonyl]amino]-4-oxoheptanoyl]amino]butanoyl]-3-ethyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;carbon dioxide?

The InChIKey is FEQRQVNSZAORAE-ONXQVQKESA-N. The full InChI is InChI=1S/C73H123N3O26.CO2/c1-8-44-31-46(33-50(65(44)102-73-63(89)61(87)58(84)40(6)95-73)98-71-56(76-41(7)79)67(60(86)54(36-78)100-71)96-52(69(91)92)30-43-20-14-11-15-21-43)49(81)23-17-27-74-55(82)25-24-48(80)22-16-28-75-68(90)47-32-45(9-2)66(101-72-62(88)57(83)37(3)39(5)94-72)51(34-47)97-70-38(4)64(59(85)53(35-77)99-70)93-29-26-42-18-12-10-13-19-42;2-1-3/h37-40,42-47,50-54,56-67,70-73,77-78,83-89H,8-36H2,1-7H3,(H,74,82)(H,75,90)(H,76,79)(H,91,92);/t37-,38-,39+,40+,44+,45+,46-,47?,50-,51-,52+,53-,54-,56-,57-,58-,59+,60+,61-,62+,63+,64-,65-,66-,67-,70-,71-,72+,73+;/m1./s1.

What are the key properties of (2S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(1R,2R,3S,5R)-5-[4-[[7-[[(3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-5-ethylcyclohexanecarbonyl]amino]-4-oxoheptanoyl]amino]butanoyl]-3-ethyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;carbon dioxide?

(2S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(1R,2R,3S,5R)-5-[4-[[7-[[(3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-5-ethylcyclohexanecarbonyl]amino]-4-oxoheptanoyl]amino]butanoyl]-3-ethyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;carbon dioxide has a molecular weight of 1502.79 g/mol, XLogP of 1.92, 35 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(1R,2R,3S,5R)-5-[4-[[7-[[(3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-5-ethylcyclohexanecarbonyl]amino]-4-oxoheptanoyl]amino]butanoyl]-3-ethyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;carbon dioxide is sourced from PubChem (CID 158009056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).