sodium (2S)-3-cyclohexyl-2-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S)-2-[[(4-phenylbenzoyl)amino]methyl]-3-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoate

C40H54NNaO15 — CID 101087360

About sodium (2S)-3-cyclohexyl-2-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S)-2-[[(4-phenylbenzoyl)amino]methyl]-3-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoate

sodium (2S)-3-cyclohexyl-2-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S)-2-[[(4-phenylbenzoyl)amino]methyl]-3-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoate (PubChem CID 101087360) has the molecular formula C40H54NNaO15 and a molecular weight of 811.85 g/mol. Its IUPAC name is sodium (2S)-3-cyclohexyl-2-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S)-2-[[(4-phenylbenzoyl)amino]methyl]-3-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoate.

Molecular Properties

• Compound Name: sodium (2S)-3-cyclohexyl-2-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S)-2-[[(4-phenylbenzoyl)amino]methyl]-3-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoate
• PubChem CID: 101087360
• Molecular Formula: C40H54NNaO15
• Molecular Weight: 811.85 g/mol
• Exact Mass: 811.34
• IUPAC Name: sodium (2S)-3-cyclohexyl-2-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S)-2-[[(4-phenylbenzoyl)amino]methyl]-3-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoate
• SMILES: C[C@H]1O[C@H](O[C@H]2C(CNC(=O)c3ccc(-c4ccccc4)cc3)OCC[C@@H]2O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)[O-])[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.[Na+]
• InChI: InChI=1S/C40H55NO15.Na/c1-21-30(43)32(45)33(46)39(52-21)56-35-26(16-17-51-28(35)19-41-37(48)25-14-12-24(13-15-25)23-10-6-3-7-11-23)54-40-34(47)36(31(44)29(20-42)55-40)53-27(38(49)50)18-22-8-4-2-5-9-22;/h3,6-7,10-15,21-22,26-36,39-40,42-47H,2,4-5,8-9,16-20H2,1H3,(H,41,48)(H,49,50);/q;+1/p-1/t21-,26+,27+,28?,29+,30+,31-,32-,33+,34-,35-,36+,39-,40+;/m1./s1
• InChIKey: BEIXOCDIDAOCKG-JDCHRUJSSA-M
• XLogP: -3.61
• TPSA: 245.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.85
LogP ≤ 5	-3.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-3-cyclohexyl-2-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S)-2-[[(4-phenylbenzoyl)amino]methyl]-3-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoate?

The IUPAC name of sodium (2S)-3-cyclohexyl-2-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S)-2-[[(4-phenylbenzoyl)amino]methyl]-3-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoate (CID 101087360) is sodium (2S)-3-cyclohexyl-2-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S)-2-[[(4-phenylbenzoyl)amino]methyl]-3-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoate.

What is the SMILES notation for sodium (2S)-3-cyclohexyl-2-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S)-2-[[(4-phenylbenzoyl)amino]methyl]-3-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoate?

The canonical SMILES for sodium (2S)-3-cyclohexyl-2-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S)-2-[[(4-phenylbenzoyl)amino]methyl]-3-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoate is C[C@H]1O[C@H](O[C@H]2C(CNC(=O)c3ccc(-c4ccccc4)cc3)OCC[C@@H]2O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)[O-])[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.[Na+].

What is the InChIKey of sodium (2S)-3-cyclohexyl-2-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S)-2-[[(4-phenylbenzoyl)amino]methyl]-3-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoate?

The InChIKey is BEIXOCDIDAOCKG-JDCHRUJSSA-M. The full InChI is InChI=1S/C40H55NO15.Na/c1-21-30(43)32(45)33(46)39(52-21)56-35-26(16-17-51-28(35)19-41-37(48)25-14-12-24(13-15-25)23-10-6-3-7-11-23)54-40-34(47)36(31(44)29(20-42)55-40)53-27(38(49)50)18-22-8-4-2-5-9-22;/h3,6-7,10-15,21-22,26-36,39-40,42-47H,2,4-5,8-9,16-20H2,1H3,(H,41,48)(H,49,50);/q;+1/p-1/t21-,26+,27+,28?,29+,30+,31-,32-,33+,34-,35-,36+,39-,40+;/m1./s1.

What are the key properties of sodium (2S)-3-cyclohexyl-2-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S)-2-[[(4-phenylbenzoyl)amino]methyl]-3-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoate?

sodium (2S)-3-cyclohexyl-2-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S)-2-[[(4-phenylbenzoyl)amino]methyl]-3-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoate has a molecular weight of 811.85 g/mol, XLogP of -3.61, 14 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S)-3-cyclohexyl-2-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S)-2-[[(4-phenylbenzoyl)amino]methyl]-3-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoate is sourced from PubChem (CID 101087360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).