(2S)-3-cyclohexyl-2-[(2S,3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid

C27H46O13 — CID 159149223

About (2S)-3-cyclohexyl-2-[(2S,3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid

(2S)-3-cyclohexyl-2-[(2S,3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid (PubChem CID 159149223) has the molecular formula C27H46O13 and a molecular weight of 578.65 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[(2S,3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-cyclohexyl-2-[(2S,3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid
• PubChem CID: 159149223
• Molecular Formula: C27H46O13
• Molecular Weight: 578.65 g/mol
• Exact Mass: 578.29
• IUPAC Name: (2S)-3-cyclohexyl-2-[(2S,3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid
• SMILES: CC1O[C@@H](O[C@@H]2CCCC[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2O)C(O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C27H46O13/c1-13-19(29)21(31)22(32)26(36-13)38-15-9-5-6-10-16(15)39-27-23(33)24(20(30)18(12-28)40-27)37-17(25(34)35)11-14-7-3-2-4-8-14/h13-24,26-33H,2-12H2,1H3,(H,34,35)/t13?,15-,16-,17+,18+,19-,20+,21+,22?,23?,24?,26+,27-/m1/s1
• InChIKey: GNTJIZLFEURZBX-ZNEPSPHSSA-N
• XLogP: -0.59
• TPSA: 204.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.65
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-[(2S,3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid?

The IUPAC name of (2S)-3-cyclohexyl-2-[(2S,3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid (CID 159149223) is (2S)-3-cyclohexyl-2-[(2S,3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid.

What is the SMILES notation for (2S)-3-cyclohexyl-2-[(2S,3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid?

The canonical SMILES for (2S)-3-cyclohexyl-2-[(2S,3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid is CC1O[C@@H](O[C@@H]2CCCC[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2O)C(O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S)-3-cyclohexyl-2-[(2S,3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid?

The InChIKey is GNTJIZLFEURZBX-ZNEPSPHSSA-N. The full InChI is InChI=1S/C27H46O13/c1-13-19(29)21(31)22(32)26(36-13)38-15-9-5-6-10-16(15)39-27-23(33)24(20(30)18(12-28)40-27)37-17(25(34)35)11-14-7-3-2-4-8-14/h13-24,26-33H,2-12H2,1H3,(H,34,35)/t13?,15-,16-,17+,18+,19-,20+,21+,22?,23?,24?,26+,27-/m1/s1.

What are the key properties of (2S)-3-cyclohexyl-2-[(2S,3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid?

(2S)-3-cyclohexyl-2-[(2S,3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid has a molecular weight of 578.65 g/mol, XLogP of -0.59, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-cyclohexyl-2-[(2S,3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid is sourced from PubChem (CID 159149223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).