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

C27H45NaO14 — CID 101112079

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

sodium (2R)-3-cyclohexyl-2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S)-2-methyl-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoate (PubChem CID 101112079) has the molecular formula C27H45NaO14 and a molecular weight of 616.63 g/mol. Its IUPAC name is sodium (2R)-3-cyclohexyl-2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S)-2-methyl-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoate.

Molecular Properties

• Compound Name: sodium (2R)-3-cyclohexyl-2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S)-2-methyl-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoate
• PubChem CID: 101112079
• Molecular Formula: C27H45NaO14
• Molecular Weight: 616.63 g/mol
• Exact Mass: 616.27
• IUPAC Name: sodium (2R)-3-cyclohexyl-2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S)-2-methyl-3-[(2S,3R,4R,5S,6S)-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]2[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O[C@H](CC4CCCCC4)C(=O)[O-])[C@H]3O)CCO[C@@H]2C)[C@H](O)[C@H](O)[C@@H]1O.[Na+]
• InChI: InChI=1S/C27H46O14.Na/c1-12-18(29)20(31)21(32)26(37-12)41-23-13(2)36-9-8-15(23)39-27-22(33)24(19(30)17(11-28)40-27)38-16(25(34)35)10-14-6-4-3-5-7-14;/h12-24,26-33H,3-11H2,1-2H3,(H,34,35);/q;+1/p-1/t12-,13+,15-,16+,17-,18+,19-,20+,21+,22+,23+,24-,26-,27+;/m0./s1
• InChIKey: RBCKJLYQKBTMRK-GUWZLVKBSA-M
• XLogP: -5.69
• TPSA: 216.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	616.63
LogP ≤ 5	-5.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of sodium (2R)-3-cyclohexyl-2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S)-2-methyl-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoate (CID 101112079) is sodium (2R)-3-cyclohexyl-2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S)-2-methyl-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoate.

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

The canonical SMILES for sodium (2R)-3-cyclohexyl-2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S)-2-methyl-3-[(2S,3R,4R,5S,6S)-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]2[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O[C@H](CC4CCCCC4)C(=O)[O-])[C@H]3O)CCO[C@@H]2C)[C@H](O)[C@H](O)[C@@H]1O.[Na+].

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

The InChIKey is RBCKJLYQKBTMRK-GUWZLVKBSA-M. The full InChI is InChI=1S/C27H46O14.Na/c1-12-18(29)20(31)21(32)26(37-12)41-23-13(2)36-9-8-15(23)39-27-22(33)24(19(30)17(11-28)40-27)38-16(25(34)35)10-14-6-4-3-5-7-14;/h12-24,26-33H,3-11H2,1-2H3,(H,34,35);/q;+1/p-1/t12-,13+,15-,16+,17-,18+,19-,20+,21+,22+,23+,24-,26-,27+;/m0./s1.

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

sodium (2R)-3-cyclohexyl-2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S)-2-methyl-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoate has a molecular weight of 616.63 g/mol, XLogP of -5.69, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2R)-3-cyclohexyl-2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S)-2-methyl-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoate is sourced from PubChem (CID 101112079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).